CID 148719

Urea, 1,1'-ethylenebis(3-(2-chloroethyl)-1-nitroso-

Structural Information

Molecular Formula
C8H14Cl2N6O4
SMILES
C(CCl)NC(=O)N(CCN(C(=O)NCCCl)N=O)N=O
InChI
InChI=1S/C8H14Cl2N6O4/c9-1-3-11-7(17)15(13-19)5-6-16(14-20)8(18)12-4-2-10/h1-6H2,(H,11,17)(H,12,18)
InChIKey
IPWAFNLCDXCKPR-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-1-[2-[2-chloroethylcarbamoyl(nitroso)amino]ethyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

328.04535 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05263 172.4
[M+Na]+ 351.03457 176.5
[M-H]- 327.03807 177.4
[M+NH4]+ 346.07917 188.0
[M+K]+ 367.00851 177.4
[M+H-H2O]+ 311.04261 165.7
[M+HCOO]- 373.04355 195.8
[M+CH3COO]- 387.05920 226.8
[M+Na-2H]- 349.02002 175.7
[M]+ 328.04480 180.2
[M]- 328.04590 180.2
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