CID 10351981

2-amino-4-cyanobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

162.04292 Da
Monoisotopic Mass

1.8
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

No literature data available for this compound.

Patent stripe

patents stripe