CID 3073194

147217-62-7

Structural Information

Molecular Formula
C11H13ClN4O3
SMILES
C1=CC=C(C=C1)CC(=O)NNC(=O)N(CCCl)N=O
InChI
InChI=1S/C11H13ClN4O3/c12-6-7-16(15-19)11(18)14-13-10(17)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,17)(H,14,18)
InChIKey
GAAZZTAXENXQFG-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-[(2-phenylacetyl)amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06763 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07491 162.7
[M+Na]+ 307.05685 167.5
[M-H]- 283.06035 168.6
[M+NH4]+ 302.10145 178.9
[M+K]+ 323.03079 166.3
[M+H-H2O]+ 267.06489 155.1
[M+HCOO]- 329.06583 187.5
[M+CH3COO]- 343.08148 209.8
[M+Na-2H]- 305.04230 167.8
[M]+ 284.06708 166.2
[M]- 284.06818 166.2
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.