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

10
Patents

213.01927 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02655 140.9
[M+Na]+ 236.00849 150.1
[M-H]- 212.01199 144.7
[M+NH4]+ 231.05309 160.1
[M+K]+ 251.98243 147.2
[M+H-H2O]+ 196.01653 136.2
[M+HCOO]- 258.01747 160.5
[M+CH3COO]- 272.03312 187.1
[M+Na-2H]- 233.99394 144.1
[M]+ 213.01872 143.5
[M]- 213.01982 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