CID 98725

Brn 2139466

Structural Information

Molecular Formula
C12H15ClN2O3
SMILES
CC1=C(C(=CC=C1)C(=O)OC)NC(=O)NCCCl
InChI
InChI=1S/C12H15ClN2O3/c1-8-4-3-5-9(11(16)18-2)10(8)15-12(17)14-7-6-13/h3-5H,6-7H2,1-2H3,(H2,14,15,17)
InChIKey
XKQQEVUONYSUQX-UHFFFAOYSA-N
Compound name
methyl 2-(2-chloroethylcarbamoylamino)-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.07712 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.084396 159.8
[M+Na]+ 293.066338 166.9
[M-H]- 269.069844 163.6
[M+NH4]+ 288.110943 176.8
[M+K]+ 309.040278 163.7
[M+H-H2O]+ 253.074380 154.0
[M+HCOO]- 315.075321 180.1
[M+CH3COO]- 329.090971 200.5
[M+Na-2H]- 291.051786 162.6
[M]+ 270.07657142 163.6
[M]- 270.07766858 163.6
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

No patent data available for this compound.