CID 3052234

Urea, n-(aminoiminomethyl)-n'-(2,4,5-trichlorophenyl)-, monohydrochloride

Structural Information

Molecular Formula
C8H7Cl3N4O
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)N=C(N)N
InChI
InChI=1S/C8H7Cl3N4O/c9-3-1-5(11)6(2-4(3)10)14-8(16)15-7(12)13/h1-2H,(H5,12,13,14,15,16)
InChIKey
NSVSNMQQSJKFES-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-(2,4,5-trichlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.96854 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.97582 161.2
[M+Na]+ 302.95776 170.0
[M-H]- 278.96126 164.1
[M+NH4]+ 298.00236 177.9
[M+K]+ 318.93170 164.6
[M+H-H2O]+ 262.96580 157.6
[M+HCOO]- 324.96674 173.9
[M+CH3COO]- 338.98239 206.5
[M+Na-2H]- 300.94321 161.9
[M]+ 279.96799 160.9
[M]- 279.96909 160.9
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

patents stripe