CID 96997

1-(2-chloroethyl)-3-(1-methylcyclopentyl)-1-nitrosourea

Structural Information

Molecular Formula
C9H16ClN3O2
SMILES
CC1(CCCC1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H16ClN3O2/c1-9(4-2-3-5-9)11-8(14)13(12-15)7-6-10/h2-7H2,1H3,(H,11,14)
InChIKey
IYBJGNAJINQPDR-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(1-methylcyclopentyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

233.09311 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.100386 151.8
[M+Na]+ 256.082328 156.9
[M-H]- 232.085834 157.3
[M+NH4]+ 251.126933 174.1
[M+K]+ 272.056268 156.1
[M+H-H2O]+ 216.090370 146.3
[M+HCOO]- 278.091311 174.4
[M+CH3COO]- 292.106961 198.1
[M+Na-2H]- 254.067776 155.9
[M]+ 233.09256142 153.1
[M]- 233.09365858 153.1
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

No patent data available for this compound.