PubChemLite - 606963-49-9 (C23H19BrN4O3S)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/4\C5=C(C=CC(=C5)Br)N(C4=O)CC)/SC3=N2

InChI

InChI=1S/C23H19BrN4O3S/c1-3-11-31-15-8-5-13(6-9-15)20-25-23-28(26-20)22(30)19(32-23)18-16-12-14(24)7-10-17(16)27(4-2)21(18)29/h5-10,12H,3-4,11H2,1-2H3/b19-18-

InChIKey

WODFLJWXTMDCMI-HNENSFHCSA-N

Compound name

(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-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]+	511.04341	207.8
[M+Na]+	533.02535	224.4
[M-H]-	509.02885	220.1
[M+NH4]+	528.06995	222.5
[M+K]+	548.99929	211.8
[M+H-H2O]+	493.03339	208.5
[M+HCOO]-	555.03433	222.3
[M+CH3COO]-	569.04998	220.4
[M+Na-2H]-	531.01080	204.3
[M]+	510.03558	235.3
[M]-	510.03668	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.04341

207.8

[M+Na]+

533.02535

224.4

[M-H]-

509.02885

220.1

[M+NH4]+

528.06995

222.5

[M+K]+

548.99929

211.8

[M+H-H2O]+

493.03339

208.5

[M+HCOO]-

555.03433

222.3

[M+CH3COO]-

569.04998

220.4

[M+Na-2H]-

531.01080

204.3

[M]+

510.03558

235.3

[M]-

510.03668

235.3

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

606963-49-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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