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]+ 199.05203 136.7
[M+Na]+ 221.03397 147.8
[M-H]- 197.03747 140.2
[M+NH4]+ 216.07857 157.3
[M+K]+ 237.00791 143.9
[M+H-H2O]+ 181.04201 133.2
[M+HCOO]- 243.04295 154.6
[M+CH3COO]- 257.05860 184.3
[M+Na-2H]- 219.01942 139.7
[M]+ 198.04420 140.3
[M]- 198.04530 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.