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 183.9
[M+Na]+ 299.06702 191.3
[M+NH4]+ 294.11162 183.9
[M+K]+ 315.04096 180.5
[M-H]- 275.07052 174.4
[M+Na-2H]- 297.05247 182.6
[M]+ 276.07725 181.0
[M]- 276.07835 181.0
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.