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]+ 218.997406 138.5
[M+Na]+ 240.979348 149.4
[M-H]- 216.982854 141.1
[M+NH4]+ 236.023953 158.4
[M+K]+ 256.953288 144.2
[M+H-H2O]+ 200.987390 135.6
[M+HCOO]- 262.988331 151.7
[M+CH3COO]- 277.003981 184.8
[M+Na-2H]- 238.964796 142.0
[M]+ 217.98958142 142.3
[M]- 217.99067858 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