CID 9543472

1-{[n-(1-imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene

Structural Information

Molecular Formula
C10H11F3N4S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CSC(=N)N=C(N)N
InChI
InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
InChIKey
DWJNPCRXBNWCJC-UHFFFAOYSA-N
Compound name
[3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

276.06564 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07292 155.6
[M+Na]+ 299.05486 161.3
[M-H]- 275.05836 155.4
[M+NH4]+ 294.09946 170.9
[M+K]+ 315.02880 156.8
[M+H-H2O]+ 259.06290 145.6
[M+HCOO]- 321.06384 172.0
[M+CH3COO]- 335.07949 206.4
[M+Na-2H]- 297.04031 156.3
[M]+ 276.06509 148.2
[M]- 276.06619 148.2
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

No patent data available for this compound.