CID 6917263

2-[(5-amino-1h-1,2,4-triazol-3-yl)sulfanyl]ethan-1-ol

Structural Information

Molecular Formula
C4H8N4OS
SMILES
C(CSC1=NNC(=N1)N)O
InChI
InChI=1S/C4H8N4OS/c5-3-6-4(8-7-3)10-2-1-9/h9H,1-2H2,(H3,5,6,7,8)
InChIKey
USHHSFSVOOBVFI-UHFFFAOYSA-N
Compound name
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.04189 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.049166 129.9
[M+Na]+ 183.031108 139.2
[M-H]- 159.034614 127.1
[M+NH4]+ 178.075713 147.5
[M+K]+ 199.005048 135.6
[M+H-H2O]+ 143.039150 123.2
[M+HCOO]- 205.040091 145.4
[M+CH3COO]- 219.055741 170.7
[M+Na-2H]- 181.016556 132.5
[M]+ 160.04134142 128.8
[M]- 160.04243858 128.8
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.