CID 10057817

2-amino-5-cyanobenzoic acid

Structural Information

Molecular Formula
C8H6N2O2
SMILES
C1=CC(=C(C=C1C#N)C(=O)O)N
InChI
InChI=1S/C8H6N2O2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3H,10H2,(H,11,12)
InChIKey
HQNZNIJPAYTWJK-UHFFFAOYSA-N
Compound name
2-amino-5-cyanobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

307
Patents

162.04292 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05020 136.1
[M+Na]+ 185.03214 146.3
[M-H]- 161.03564 138.4
[M+NH4]+ 180.07674 153.8
[M+K]+ 201.00608 143.6
[M+H-H2O]+ 145.04018 124.3
[M+HCOO]- 207.04112 155.8
[M+CH3COO]- 221.05677 190.2
[M+Na-2H]- 183.01759 140.2
[M]+ 162.04237 129.3
[M]- 162.04347 129.3
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