CID 95791

1,3-bis(2-chloroethyl)urea

Structural Information

Molecular Formula
C5H10Cl2N2O
SMILES
C(CCl)NC(=O)NCCCl
InChI
InChI=1S/C5H10Cl2N2O/c6-1-3-8-5(10)9-4-2-7/h1-4H2,(H2,8,9,10)
InChIKey
VBWBRZHAGLZNST-UHFFFAOYSA-N
Compound name
1,3-bis(2-chloroethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

107
Patents

184.01701 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.024286 137.5
[M+Na]+ 207.006228 144.7
[M-H]- 183.009734 137.1
[M+NH4]+ 202.050833 158.0
[M+K]+ 222.980168 141.0
[M+H-H2O]+ 167.014270 134.3
[M+HCOO]- 229.015211 153.5
[M+CH3COO]- 243.030861 183.0
[M+Na-2H]- 204.991676 142.8
[M]+ 184.01646142 139.3
[M]- 184.01755858 139.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe