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]+ 271.08440 159.8
[M+Na]+ 293.06634 166.9
[M-H]- 269.06984 163.6
[M+NH4]+ 288.11094 176.8
[M+K]+ 309.04028 163.7
[M+H-H2O]+ 253.07438 154.0
[M+HCOO]- 315.07532 180.1
[M+CH3COO]- 329.09097 200.5
[M+Na-2H]- 291.05179 162.6
[M]+ 270.07657 163.6
[M]- 270.07767 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.