CID 96889

13909-20-1

Structural Information

Molecular Formula
C11H14ClN3O2
SMILES
CC1=C(C(=CC=C1)C)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C11H14ClN3O2/c1-8-4-3-5-9(2)10(8)13-11(16)15(14-17)7-6-12/h3-5H,6-7H2,1-2H3,(H,13,16)
InChIKey
ZOHKEOXYIXHHCJ-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(2,6-dimethylphenyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.07745 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08473 155.8
[M+Na]+ 278.06667 166.6
[M+NH4]+ 273.11127 163.1
[M+K]+ 294.04061 160.6
[M-H]- 254.07017 159.0
[M+Na-2H]- 276.05212 162.0
[M]+ 255.07690 158.3
[M]- 255.07800 158.3
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.