CID 119004012

1806304-53-9

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
CC1=C(C=CC(=C1Cl)CC(=O)O)Cl
InChI
InChI=1S/C9H8Cl2O2/c1-5-7(10)3-2-6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
MDTCPIYXJKRAGW-UHFFFAOYSA-N
Compound name
2-(2,4-dichloro-3-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.99013 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.99741 138.5
[M+Na]+ 240.97935 149.4
[M-H]- 216.98285 141.1
[M+NH4]+ 236.02395 158.4
[M+K]+ 256.95329 144.2
[M+H-H2O]+ 200.98739 135.6
[M+HCOO]- 262.98833 151.7
[M+CH3COO]- 277.00398 184.8
[M+Na-2H]- 238.96480 142.0
[M]+ 217.98958 142.3
[M]- 217.99068 142.3
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

patents stripe