CID 29037

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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

literature stripe

Patent stripe

patents stripe