CID 74015709

1,5-dimethyl 3-[(2-chloroethyl)amino]-2-pentenedioate

Structural Information

Molecular Formula
C9H14ClNO4
SMILES
COC(=O)CC(=CC(=O)OC)NCCCl
InChI
InChI=1S/C9H14ClNO4/c1-14-8(12)5-7(11-4-3-10)6-9(13)15-2/h5,11H,3-4,6H2,1-2H3
InChIKey
XTJHMNIHFZWZIJ-UHFFFAOYSA-N
Compound name
dimethyl 3-(2-chloroethylamino)pent-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

235.06114 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.06842 150.2
[M+Na]+ 258.05036 156.5
[M-H]- 234.05386 150.3
[M+NH4]+ 253.09496 168.6
[M+K]+ 274.02430 154.8
[M+H-H2O]+ 218.05840 145.8
[M+HCOO]- 280.05934 168.4
[M+CH3COO]- 294.07499 190.7
[M+Na-2H]- 256.03581 152.0
[M]+ 235.06059 155.3
[M]- 235.06169 155.3
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