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]+ 234.10039 151.8
[M+Na]+ 256.08233 156.9
[M-H]- 232.08583 157.3
[M+NH4]+ 251.12693 174.1
[M+K]+ 272.05627 156.1
[M+H-H2O]+ 216.09037 146.3
[M+HCOO]- 278.09131 174.4
[M+CH3COO]- 292.10696 198.1
[M+Na-2H]- 254.06778 155.9
[M]+ 233.09256 153.1
[M]- 233.09366 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.