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]+ 234.08080 149.8
[M+Na]+ 256.06274 159.0
[M-H]- 232.06624 152.7
[M+NH4]+ 251.10734 165.2
[M+K]+ 272.03668 153.8
[M+H-H2O]+ 216.07078 141.4
[M+HCOO]- 278.07172 167.3
[M+CH3COO]- 292.08737 161.4
[M+Na-2H]- 254.04819 150.9
[M]+ 233.07297 148.3
[M]- 233.07407 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.