CID 46871716

Chembl3128021

Structural Information

Molecular Formula
C20H17N7S
SMILES
CC1=CC2=C(C=C1C)N(C(=N2)C3=NC=CS3)C4=CC5=C(C=C4)C(=NC(=N5)N)N
InChI
InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
InChIKey
RLRIWYVVMLSWOC-UHFFFAOYSA-N
Compound name
7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

387.12662 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.13390 191.4
[M+Na]+ 410.11584 206.8
[M-H]- 386.11934 199.5
[M+NH4]+ 405.16044 202.8
[M+K]+ 426.08978 197.5
[M+H-H2O]+ 370.12388 182.8
[M+HCOO]- 432.12482 208.6
[M+CH3COO]- 446.14047 202.4
[M+Na-2H]- 408.10129 192.6
[M]+ 387.12607 197.3
[M]- 387.12717 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe