PubChemLite - 623932-98-9 (C30H21N5O3S)

Structural Information

Molecular Formula

SMILES

CC1CC2=C(O1)C=CC(=C2)C3=NN(C=C3/C=C\4/C(=O)N5C(=NC(=O)C(=N5)C6=CC=CC=C6)S4)C7=CC=CC=C7

InChI

InChI=1S/C30H21N5O3S/c1-18-14-21-15-20(12-13-24(21)38-18)26-22(17-34(32-26)23-10-6-3-7-11-23)16-25-29(37)35-30(39-25)31-28(36)27(33-35)19-8-4-2-5-9-19/h2-13,15-18H,14H2,1H3/b25-16-

InChIKey

WVVMZMJTEBBBFY-XYGWBWBKSA-N

Compound name

(2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	532.14382	226.9
[M+Na]+	554.12576	240.6
[M-H]-	530.12926	242.3
[M+NH4]+	549.17036	232.6
[M+K]+	570.09970	232.7
[M+H-H2O]+	514.13380	217.8
[M+HCOO]-	576.13474	240.6
[M+CH3COO]-	590.15039	235.9
[M+Na-2H]-	552.11121	220.6
[M]+	531.13599	234.3
[M]-	531.13709	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.14382

226.9

[M+Na]+

554.12576

240.6

[M-H]-

530.12926

242.3

[M+NH4]+

549.17036

232.6

[M+K]+

570.09970

232.7

[M+H-H2O]+

514.13380

217.8

[M+HCOO]-

576.13474

240.6

[M+CH3COO]-

590.15039

235.9

[M+Na-2H]-

552.11121

220.6

[M]+

531.13599

234.3

[M]-

531.13709

234.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

623932-98-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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