CID 564581

1,4-dihydro-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H10O2
SMILES
CC1=CCC=CC1C(=O)O
InChI
InChI=1S/C8H10O2/c1-6-4-2-3-5-7(6)8(9)10/h3-5,7H,2H2,1H3,(H,9,10)
InChIKey
GYUSHSKDGRZQOB-UHFFFAOYSA-N
Compound name
2-methylcyclohexa-2,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

128
Patents

138.06808 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.075356 126.3
[M+Na]+ 161.057298 133.6
[M-H]- 137.060804 128.8
[M+NH4]+ 156.101903 147.4
[M+K]+ 177.031238 132.3
[M+H-H2O]+ 121.065340 121.4
[M+HCOO]- 183.066281 147.9
[M+CH3COO]- 197.081931 171.1
[M+Na-2H]- 159.042746 131.7
[M]+ 138.06753142 124.5
[M]- 138.06862858 124.5
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