CID 3057097

73953-60-3

Structural Information

Molecular Formula
C13H13ClN4O
SMILES
C1=CC(=CC=C1NC(=O)N(CCC#N)CCC#N)Cl
InChI
InChI=1S/C13H13ClN4O/c14-11-3-5-12(6-4-11)17-13(19)18(9-1-7-15)10-2-8-16/h3-6H,1-2,9-10H2,(H,17,19)
InChIKey
GNXPRSJVXITOOB-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1,1-bis(2-cyanoethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0778 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08508 172.2
[M+Na]+ 299.06702 180.6
[M-H]- 275.07052 175.7
[M+NH4]+ 294.11162 183.1
[M+K]+ 315.04096 176.5
[M+H-H2O]+ 259.07506 156.6
[M+HCOO]- 321.07600 182.7
[M+CH3COO]- 335.09165 229.1
[M+Na-2H]- 297.05247 172.6
[M]+ 276.07725 165.9
[M]- 276.07835 165.9
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.