CID 119936

28354-19-0

Structural Information

Molecular Formula
C9H8N2O2
SMILES
C1=CC=C(C(=C1)C(=O)O)NCC#N
InChI
InChI=1S/C9H8N2O2/c10-5-6-11-8-4-2-1-3-7(8)9(12)13/h1-4,11H,6H2,(H,12,13)
InChIKey
VYPFMCZCVQRZQJ-UHFFFAOYSA-N
Compound name
2-(cyanomethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

176.05858 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 139.5
[M+Na]+ 199.04780 148.4
[M-H]- 175.05130 141.6
[M+NH4]+ 194.09240 156.5
[M+K]+ 215.02174 145.6
[M+H-H2O]+ 159.05584 127.1
[M+HCOO]- 221.05678 159.4
[M+CH3COO]- 235.07243 192.4
[M+Na-2H]- 197.03325 144.7
[M]+ 176.05803 133.5
[M]- 176.05913 133.5
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

patents stripe