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

21
Patents

205.0739 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 145.2
[M+Na]+ 228.063118 154.8
[M-H]- 204.066624 147.6
[M+NH4]+ 223.107723 161.8
[M+K]+ 244.037058 152.6
[M+H-H2O]+ 188.071160 133.2
[M+HCOO]- 250.072101 163.2
[M+CH3COO]- 264.087751 197.1
[M+Na-2H]- 226.048566 147.8
[M]+ 205.07335142 141.8
[M]- 205.07444858 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