CID 29038

2-chloro-3,5,6-trimethylbenzoic acid

Structural Information

Molecular Formula
C10H11ClO2
SMILES
CC1=CC(=C(C(=C1C)C(=O)O)Cl)C
InChI
InChI=1S/C10H11ClO2/c1-5-4-6(2)9(11)8(7(5)3)10(12)13/h4H,1-3H3,(H,12,13)
InChIKey
UUXKFHFNMBOTDU-UHFFFAOYSA-N
Compound name
2-chloro-3,5,6-trimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

198.04475 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.052026 136.7
[M+Na]+ 221.033968 147.8
[M-H]- 197.037474 140.2
[M+NH4]+ 216.078573 157.3
[M+K]+ 237.007908 143.9
[M+H-H2O]+ 181.042010 133.2
[M+HCOO]- 243.042951 154.6
[M+CH3COO]- 257.058601 184.3
[M+Na-2H]- 219.019416 139.7
[M]+ 198.04420142 140.3
[M]- 198.04529858 140.3
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

No patent data available for this compound.