CID 3052220

Urea, n-(4-chloro-3-cyanophenyl)-n'-(imino(methylamino)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C10H10ClN5O
SMILES
CN=C(N)NC(=O)NC1=CC(=C(C=C1)Cl)C#N
InChI
InChI=1S/C10H10ClN5O/c1-14-9(13)16-10(17)15-7-2-3-8(11)6(4-7)5-12/h2-4H,1H3,(H4,13,14,15,16,17)
InChIKey
HQNGNDLTIUKWBS-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-cyanophenyl)-3-(N'-methylcarbamimidoyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.05739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06467 163.7
[M+Na]+ 274.04661 172.1
[M-H]- 250.05011 167.5
[M+NH4]+ 269.09121 179.0
[M+K]+ 290.02055 168.8
[M+H-H2O]+ 234.05465 150.8
[M+HCOO]- 296.05559 182.8
[M+CH3COO]- 310.07124 213.2
[M+Na-2H]- 272.03206 166.0
[M]+ 251.05684 157.7
[M]- 251.05794 157.7
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.