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]+ 322.13168 171.7
[M+Na]+ 344.11362 180.6
[M+NH4]+ 339.15822 180.4
[M+K]+ 360.08756 175.4
[M-H]- 320.11712 175.6
[M+Na-2H]- 342.09907 175.2
[M]+ 321.12385 173.9
[M]- 321.12495 173.9
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.