CID 447486

Cra_10972

Structural Information

Molecular Formula
C18H19ClN4O2
SMILES
CC(C)COC1=CC=CC(=C1O)C2=NC3=C(N2)C=C(C(=C3)C(=N)N)Cl
InChI
InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
InChIKey
RTSLVPMQUZXPBZ-UHFFFAOYSA-N
Compound name
6-chloro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

358.11966 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12694 183.8
[M+Na]+ 381.10888 193.0
[M-H]- 357.11238 187.0
[M+NH4]+ 376.15348 195.9
[M+K]+ 397.08282 185.6
[M+H-H2O]+ 341.11692 176.2
[M+HCOO]- 403.11786 198.6
[M+CH3COO]- 417.13351 216.3
[M+Na-2H]- 379.09433 184.2
[M]+ 358.11911 185.7
[M]- 358.12021 185.7
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