CID 14479926

117422-10-3

Structural Information

Molecular Formula
C11H14ClNO4
SMILES
COC(=O)CC1=C(C=CN1CCCl)C(=O)OC
InChI
InChI=1S/C11H14ClNO4/c1-16-10(14)7-9-8(11(15)17-2)3-5-13(9)6-4-12/h3,5H,4,6-7H2,1-2H3
InChIKey
RVHABDZXTJUXHH-UHFFFAOYSA-N
Compound name
methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

259.06113 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06841 154.6
[M+Na]+ 282.05035 163.7
[M-H]- 258.05385 157.2
[M+NH4]+ 277.09495 173.1
[M+K]+ 298.02429 161.2
[M+H-H2O]+ 242.05839 149.0
[M+HCOO]- 304.05933 172.7
[M+CH3COO]- 318.07498 192.8
[M+Na-2H]- 280.03580 155.4
[M]+ 259.06058 162.1
[M]- 259.06168 162.1
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