CID 3034580

13908-61-7

Structural Information

Molecular Formula
C8H14Cl2N4O2
SMILES
C(CCl)NC(=O)N/C=C/NC(=O)NCCCl
InChI
InChI=1S/C8H14Cl2N4O2/c9-1-3-11-7(15)13-5-6-14-8(16)12-4-2-10/h5-6H,1-4H2,(H2,11,13,15)(H2,12,14,16)/b6-5+
InChIKey
LMQJXFSWJBMGRX-AATRIKPKSA-N
Compound name
1-(2-chloroethyl)-3-[(E)-2-(2-chloroethylcarbamoylamino)ethenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.04938 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05666 160.7
[M+Na]+ 291.03860 165.4
[M-H]- 267.04210 160.0
[M+NH4]+ 286.08320 177.0
[M+K]+ 307.01254 160.9
[M+H-H2O]+ 251.04664 156.0
[M+HCOO]- 313.04758 177.5
[M+CH3COO]- 327.06323 201.3
[M+Na-2H]- 289.02405 163.5
[M]+ 268.04883 161.4
[M]- 268.04993 161.4
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.