CID 135599697

Urea, 1-(2-chloroethyl)amidino-3-(2,6-xylyl)-, hydrochloride

Structural Information

Molecular Formula
C12H17ClN4O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)N/C=N/NCCCl
InChI
InChI=1S/C12H17ClN4O/c1-9-4-3-5-10(2)11(9)17-12(18)14-8-16-15-7-6-13/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16,17,18)
InChIKey
SSPXFEOQODWHPC-UHFFFAOYSA-N
Compound name
1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1091 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11638 162.9
[M+Na]+ 291.09832 169.1
[M-H]- 267.10182 167.7
[M+NH4]+ 286.14292 180.0
[M+K]+ 307.07226 165.2
[M+H-H2O]+ 251.10636 156.1
[M+HCOO]- 313.10730 187.1
[M+CH3COO]- 327.12295 208.2
[M+Na-2H]- 289.08377 167.7
[M]+ 268.10855 164.8
[M]- 268.10965 164.8
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.