CID 425841

N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide

Structural Information

Molecular Formula
C9H9ClF3N5
SMILES
C1=CC(=C(C=C1C(F)(F)F)N=C(N)N=C(N)N)Cl
InChI
InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
InChIKey
IGFTZEOFHWPCDL-UHFFFAOYSA-N
Compound name
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

279.04987 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.05715 158.1
[M+Na]+ 302.03909 165.7
[M-H]- 278.04259 159.5
[M+NH4]+ 297.08369 174.2
[M+K]+ 318.01303 161.6
[M+H-H2O]+ 262.04713 149.2
[M+HCOO]- 324.04807 177.9
[M+CH3COO]- 338.06372 211.8
[M+Na-2H]- 300.02454 159.9
[M]+ 279.04932 151.0
[M]- 279.05042 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe