CID 21710154

Methyl 3-amino-6-chloro-2-methylbenzoate

Structural Information

Molecular Formula
C9H10ClNO2
SMILES
CC1=C(C=CC(=C1C(=O)OC)Cl)N
InChI
InChI=1S/C9H10ClNO2/c1-5-7(11)4-3-6(10)8(5)9(12)13-2/h3-4H,11H2,1-2H3
InChIKey
QUTYPRMUAAUEGF-UHFFFAOYSA-N
Compound name
methyl 3-amino-6-chloro-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

199.04001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.047286 139.0
[M+Na]+ 222.029228 149.3
[M-H]- 198.032734 143.1
[M+NH4]+ 217.073833 159.4
[M+K]+ 238.003168 145.9
[M+H-H2O]+ 182.037270 134.7
[M+HCOO]- 244.038211 159.2
[M+CH3COO]- 258.053861 186.2
[M+Na-2H]- 220.014676 142.7
[M]+ 199.03946142 141.9
[M]- 199.04055858 141.9
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