CID 148903

1-(2-chloroethyl)-3-(4-hydroxybutyl)-1-nitrosourea

Structural Information

Molecular Formula
C7H14ClN3O3
SMILES
C(CCO)CNC(=O)N(CCCl)N=O
InChI
InChI=1S/C7H14ClN3O3/c8-3-5-11(10-14)7(13)9-4-1-2-6-12/h12H,1-6H2,(H,9,13)
InChIKey
MYUUYILUYUAZSN-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(4-hydroxybutyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.07237 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07965 147.9
[M+Na]+ 246.06159 153.3
[M-H]- 222.06509 149.3
[M+NH4]+ 241.10619 166.6
[M+K]+ 262.03553 152.7
[M+H-H2O]+ 206.06963 142.3
[M+HCOO]- 268.07057 170.6
[M+CH3COO]- 282.08622 196.0
[M+Na-2H]- 244.04704 152.6
[M]+ 223.07182 152.3
[M]- 223.07292 152.3
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

No patent data available for this compound.