CID 97172

33022-06-9

Structural Information

Molecular Formula
C12H16ClN3O2
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)N(CCCl)N=O)C
InChI
InChI=1S/C12H16ClN3O2/c1-8-6-9(2)11(10(3)7-8)14-12(17)16(15-18)5-4-13/h6-7H,4-5H2,1-3H3,(H,14,17)
InChIKey
FBUJDSPUSQUDOE-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-(2,4,6-trimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.0931 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10038 161.3
[M+Na]+ 292.08232 169.3
[M-H]- 268.08582 168.1
[M+NH4]+ 287.12692 179.6
[M+K]+ 308.05626 167.3
[M+H-H2O]+ 252.09036 154.8
[M+HCOO]- 314.09130 185.2
[M+CH3COO]- 328.10695 210.4
[M+Na-2H]- 290.06777 164.5
[M]+ 269.09255 167.1
[M]- 269.09365 167.1
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.