CID 17834337

106429-38-3

Structural Information

Molecular Formula
C9H9N3O2
SMILES
COC(=O)C1=CC2=C(C=C1)N=C(N2)N
InChI
InChI=1S/C9H9N3O2/c1-14-8(13)5-2-3-6-7(4-5)12-9(10)11-6/h2-4H,1H3,(H3,10,11,12)
InChIKey
WHVPFOLJDWVLSZ-UHFFFAOYSA-N
Compound name
methyl 2-amino-3H-benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

191.06947 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.07675 138.0
[M+Na]+ 214.05869 148.4
[M-H]- 190.06219 139.3
[M+NH4]+ 209.10329 157.0
[M+K]+ 230.03263 145.1
[M+H-H2O]+ 174.06673 131.2
[M+HCOO]- 236.06767 160.7
[M+CH3COO]- 250.08332 181.3
[M+Na-2H]- 212.04414 144.3
[M]+ 191.06892 138.7
[M]- 191.07002 138.7
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