CID 22343213

Methyl 2-cyano-3-methylbenzoate

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC1=C(C(=CC=C1)C(=O)OC)C#N
InChI
InChI=1S/C10H9NO2/c1-7-4-3-5-8(9(7)6-11)10(12)13-2/h3-5H,1-2H3
InChIKey
OINKWIOPYXLZJJ-UHFFFAOYSA-N
Compound name
methyl 2-cyano-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

175.06332 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 136.5
[M+Na]+ 198.05254 147.4
[M-H]- 174.05604 140.4
[M+NH4]+ 193.09714 155.1
[M+K]+ 214.02648 145.1
[M+H-H2O]+ 158.06058 124.6
[M+HCOO]- 220.06152 156.9
[M+CH3COO]- 234.07717 193.4
[M+Na-2H]- 196.03799 141.3
[M]+ 175.06277 133.7
[M]- 175.06387 133.7
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