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 173.0
[M+Na]+ 344.11362 177.7
[M-H]- 320.11712 179.7
[M+NH4]+ 339.15822 192.1
[M+K]+ 360.08756 174.2
[M+H-H2O]+ 304.12166 166.2
[M+HCOO]- 366.12260 191.5
[M+CH3COO]- 380.13825 217.2
[M+Na-2H]- 342.09907 176.3
[M]+ 321.12385 174.1
[M]- 321.12495 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.