CID 58551410

2-cyano-4-(propan-2-yloxy)benzoic acid

Structural Information

Molecular Formula
C11H11NO3
SMILES
CC(C)OC1=CC(=C(C=C1)C(=O)O)C#N
InChI
InChI=1S/C11H11NO3/c1-7(2)15-9-3-4-10(11(13)14)8(5-9)6-12/h3-5,7H,1-2H3,(H,13,14)
InChIKey
IPKNZEYBYCSHKU-UHFFFAOYSA-N
Compound name
2-cyano-4-propan-2-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

205.0739 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 145.2
[M+Na]+ 228.06312 154.8
[M-H]- 204.06662 147.6
[M+NH4]+ 223.10772 161.8
[M+K]+ 244.03706 152.6
[M+H-H2O]+ 188.07116 133.2
[M+HCOO]- 250.07210 163.2
[M+CH3COO]- 264.08775 197.1
[M+Na-2H]- 226.04857 147.8
[M]+ 205.07335 141.7
[M]- 205.07445 141.8
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