CID 97189

33021-93-1

Structural Information

Molecular Formula
C13H18ClN3O2
SMILES
CC(C)(CC1=CC=CC=C1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H18ClN3O2/c1-13(2,10-11-6-4-3-5-7-11)15-12(18)17(16-19)9-8-14/h3-7H,8-10H2,1-2H3,(H,15,18)
InChIKey
HNFHQWTYUXBRNW-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(2-methyl-1-phenylpropan-2-yl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.10876 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11604 165.9
[M+Na]+ 306.09798 171.1
[M-H]- 282.10148 171.7
[M+NH4]+ 301.14258 182.8
[M+K]+ 322.07192 169.2
[M+H-H2O]+ 266.10602 159.0
[M+HCOO]- 328.10696 187.9
[M+CH3COO]- 342.12261 210.1
[M+Na-2H]- 304.08343 171.5
[M]+ 283.10821 170.4
[M]- 283.10931 170.4
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.