CID 3062305

Urea, 1-(2-chloroethyl)-3-(2,3-dimethoxybenzyl)-1-nitroso-

Structural Information

Molecular Formula
C12H16ClN3O4
SMILES
COC1=CC=CC(=C1OC)CNC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H16ClN3O4/c1-19-10-5-3-4-9(11(10)20-2)8-14-12(17)16(15-18)7-6-13/h3-5H,6-8H2,1-2H3,(H,14,17)
InChIKey
VIQDLEQWCZUGLZ-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[(2,3-dimethoxyphenyl)methyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.08295 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09023 165.7
[M+Na]+ 324.07217 172.5
[M-H]- 300.07567 172.1
[M+NH4]+ 319.11677 182.2
[M+K]+ 340.04611 171.7
[M+H-H2O]+ 284.08021 158.5
[M+HCOO]- 346.08115 190.1
[M+CH3COO]- 360.09680 213.4
[M+Na-2H]- 322.05762 169.9
[M]+ 301.08240 174.0
[M]- 301.08350 174.0
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.