CID 447482

Cra_10656

Structural Information

Molecular Formula
C18H20N4O2
SMILES
CC(C)COC1=CC=CC(=C1O)C2=NC3=C(N2)C=C(C=C3)C(=N)N
InChI
InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
InChIKey
HSHVHNIOQTZSOQ-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

324.15863 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16591 176.4
[M+Na]+ 347.14785 183.9
[M-H]- 323.15135 179.5
[M+NH4]+ 342.19245 188.7
[M+K]+ 363.12179 178.0
[M+H-H2O]+ 307.15589 167.9
[M+HCOO]- 369.15683 195.8
[M+CH3COO]- 383.17248 211.4
[M+Na-2H]- 345.13330 178.1
[M]+ 324.15808 175.6
[M]- 324.15918 175.6
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