CID 58963003

Methyl 3-carbamoyl-5-chlorobenzoate

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
COC(=O)C1=CC(=CC(=C1)C(=O)N)Cl
InChI
InChI=1S/C9H8ClNO3/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H2,11,12)
InChIKey
YWHGADDUZRJHSF-UHFFFAOYSA-N
Compound name
methyl 3-carbamoyl-5-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

213.01927 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.026546 140.9
[M+Na]+ 236.008488 150.1
[M-H]- 212.011994 144.7
[M+NH4]+ 231.053093 160.1
[M+K]+ 251.982428 147.2
[M+H-H2O]+ 196.016530 136.2
[M+HCOO]- 258.017471 160.5
[M+CH3COO]- 272.033121 187.1
[M+Na-2H]- 233.993936 144.1
[M]+ 213.01872142 143.5
[M]- 213.01981858 143.5
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