CID 4641791

5-amino-1-benzyl-1h-1,2,3-triazole-4-carbothioamide

Structural Information

Molecular Formula
C10H11N5S
SMILES
C1=CC=C(C=C1)CN2C(=C(N=N2)C(=S)N)N
InChI
InChI=1S/C10H11N5S/c11-9-8(10(12)16)13-14-15(9)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H2,12,16)
InChIKey
XQTIYEPLNKHOQF-UHFFFAOYSA-N
Compound name
5-amino-1-benzyltriazole-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.07352 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.080796 149.8
[M+Na]+ 256.062738 159.0
[M-H]- 232.066244 152.7
[M+NH4]+ 251.107343 165.2
[M+K]+ 272.036678 153.8
[M+H-H2O]+ 216.070780 141.4
[M+HCOO]- 278.071721 167.3
[M+CH3COO]- 292.087371 161.4
[M+Na-2H]- 254.048186 150.9
[M]+ 233.07297142 148.3
[M]- 233.07406858 148.3
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.