CID 14451915

126739-90-0

Structural Information

Molecular Formula
C10H7NO4
SMILES
COC(=O)C1=CC(=CC(=C1)C(=O)O)C#N
InChI
InChI=1S/C10H7NO4/c1-15-10(14)8-3-6(5-11)2-7(4-8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKey
WHSHUFHWIYUPNQ-UHFFFAOYSA-N
Compound name
3-cyano-5-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

205.0375 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.044776 143.4
[M+Na]+ 228.026718 153.6
[M-H]- 204.030224 146.0
[M+NH4]+ 223.071323 159.9
[M+K]+ 244.000658 151.6
[M+H-H2O]+ 188.034760 131.4
[M+HCOO]- 250.035701 162.0
[M+CH3COO]- 264.051351 194.9
[M+Na-2H]- 226.012166 146.4
[M]+ 205.03695142 140.2
[M]- 205.03804858 140.2
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