CID 3062304

N-(2-chloroethyl)-n-nitroso-n'-(benzo(3,4-a)bicyclo(4.3.0)nonanyl)urea

Structural Information

Molecular Formula
C16H20ClN3O2
SMILES
C1CC2CC(C3=CC=CC=C3C2C1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C16H20ClN3O2/c17-8-9-20(19-22)16(21)18-15-10-11-4-3-7-12(11)13-5-1-2-6-14(13)15/h1-2,5-6,11-12,15H,3-4,7-10H2,(H,18,21)
InChIKey
NGIXPKIKQYLTDQ-UHFFFAOYSA-N
Compound name
3-(2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-yl)-1-(2-chloroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1244 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.131676 173.0
[M+Na]+ 344.113618 177.7
[M-H]- 320.117124 179.7
[M+NH4]+ 339.158223 192.1
[M+K]+ 360.087558 174.2
[M+H-H2O]+ 304.121660 166.2
[M+HCOO]- 366.122601 191.5
[M+CH3COO]- 380.138251 217.2
[M+Na-2H]- 342.099066 176.3
[M]+ 321.12385142 174.1
[M]- 321.12494858 174.1
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.