CID 97123

13909-32-5

Structural Information

Molecular Formula
C13H16ClN3O2
SMILES
C1CCC2=C(C1)C=CC(=C2)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H16ClN3O2/c14-7-8-17(16-19)13(18)15-12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9H,1-4,7-8H2,(H,15,18)
InChIKey
KTNNLWLSSJUKCE-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0931 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10038 161.3
[M+Na]+ 304.08232 166.3
[M-H]- 280.08582 167.4
[M+NH4]+ 299.12692 179.1
[M+K]+ 320.05626 163.8
[M+H-H2O]+ 264.09036 154.2
[M+HCOO]- 326.09130 181.9
[M+CH3COO]- 340.10695 209.2
[M+Na-2H]- 302.06777 167.1
[M]+ 281.09255 162.8
[M]- 281.09365 162.8
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.