CID 82409146

2253632-13-0

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CN1C=NC2=C1CCCC2C(=O)O
InChI
InChI=1S/C9H12N2O2/c1-11-5-10-8-6(9(12)13)3-2-4-7(8)11/h5-6H,2-4H2,1H3,(H,12,13)
InChIKey
CYOAEOJIKUAISK-UHFFFAOYSA-N
Compound name
1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.08987 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 138.3
[M+Na]+ 203.079088 146.4
[M-H]- 179.082594 138.8
[M+NH4]+ 198.123693 158.0
[M+K]+ 219.053028 144.1
[M+H-H2O]+ 163.087130 131.8
[M+HCOO]- 225.088071 156.1
[M+CH3COO]- 239.103721 178.5
[M+Na-2H]- 201.064536 142.0
[M]+ 180.08932142 136.4
[M]- 180.09041858 136.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.