CID 12982326

61700-58-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

162.04292 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05020 135.5
[M+Na]+ 185.03214 144.8
[M-H]- 161.03564 137.8
[M+NH4]+ 180.07674 153.1
[M+K]+ 201.00608 142.3
[M+H-H2O]+ 145.04018 123.3
[M+HCOO]- 207.04112 155.8
[M+CH3COO]- 221.05677 189.7
[M+Na-2H]- 183.01759 141.2
[M]+ 162.04237 129.2
[M]- 162.04347 129.2
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