PubChemLite - 867331-82-6 (C33H30ClN5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1N=C(N=N2)NC3=CC=C(C=C3)OCCN4CCCC4)C5=C(C=CC(=C5)OC(=O)C6=CC=CC=C6)Cl

InChI

InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)

InChIKey

JMGXJHWTVBGOKG-UHFFFAOYSA-N

Compound name

[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate

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]+	580.21102	243.6
[M+Na]+	602.19296	261.3
[M+NH4]+	597.23756	249.5
[M+K]+	618.16690	252.2
[M-H]-	578.19646	252.9
[M+Na-2H]-	600.17841	254.3
[M]+	579.20319	249.2
[M]-	579.20429	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.21102

243.6

[M+Na]+

602.19296

261.3

[M+NH4]+

597.23756

249.5

[M+K]+

618.16690

252.2

[M-H]-

578.19646

252.9

[M+Na-2H]-

600.17841

254.3

[M]+

579.20319

249.2

[M]-

579.20429

249.2

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

867331-82-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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