PubChemLite - 1064-66-0 (C26H30ClFN4O2)

Structural Information

Molecular Formula

SMILES

C=COCCN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F

InChI

InChI=1S/C26H30ClFN4O2/c1-2-34-17-16-31-14-12-30(13-15-31)10-5-11-32-24-9-8-20(27)18-22(24)26(29-19-25(32)33)21-6-3-4-7-23(21)28/h2-4,6-9,18H,1,5,10-17,19H2

InChIKey

VGUDOGHKKXBBMW-UHFFFAOYSA-N

Compound name

7-chloro-1-[3-[4-(2-ethenoxyethyl)piperazin-1-yl]propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

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]+	485.21141	218.9
[M+Na]+	507.19335	225.3
[M-H]-	483.19685	222.0
[M+NH4]+	502.23795	222.3
[M+K]+	523.16729	220.7
[M+H-H2O]+	467.20139	203.4
[M+HCOO]-	529.20233	224.1
[M+CH3COO]-	543.21798	223.7
[M+Na-2H]-	505.17880	216.3
[M]+	484.20358	216.0
[M]-	484.20468	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21141

218.9

[M+Na]+

507.19335

225.3

[M-H]-

483.19685

222.0

[M+NH4]+

502.23795

222.3

[M+K]+

523.16729

220.7

[M+H-H2O]+

467.20139

203.4

[M+HCOO]-

529.20233

224.1

[M+CH3COO]-

543.21798

223.7

[M+Na-2H]-

505.17880

216.3

[M]+

484.20358

216.0

[M]-

484.20468

216.0

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

1064-66-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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