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 156.8
[M+Na]+ 278.06667 164.3
[M-H]- 254.07017 163.3
[M+NH4]+ 273.11127 175.3
[M+K]+ 294.04061 162.4
[M+H-H2O]+ 238.07471 150.2
[M+HCOO]- 300.07565 181.0
[M+CH3COO]- 314.09130 206.2
[M+Na-2H]- 276.05212 161.2
[M]+ 255.07690 161.8
[M]- 255.07800 161.8
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

patents stripe