CID 3074943

168893-29-6

Structural Information

Molecular Formula
C10H10ClN5S
SMILES
CNC(=S)N1C(=NC(=N1)C2=CC=C(C=C2)Cl)N
InChI
InChI=1S/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)
InChIKey
PWDDJOGPFSDPEK-UHFFFAOYSA-N
Compound name
5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

4
Patents

267.03455 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.04183 157.4
[M+Na]+ 290.02377 169.6
[M+NH4]+ 285.06837 164.8
[M+K]+ 305.99771 163.3
[M-H]- 266.02727 160.3
[M+Na-2H]- 288.00922 163.8
[M]+ 267.03400 160.4
[M]- 267.03510 160.4
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