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]+ 161.04917 129.9
[M+Na]+ 183.03111 139.2
[M-H]- 159.03461 127.1
[M+NH4]+ 178.07571 147.5
[M+K]+ 199.00505 135.6
[M+H-H2O]+ 143.03915 123.2
[M+HCOO]- 205.04009 145.4
[M+CH3COO]- 219.05574 170.7
[M+Na-2H]- 181.01656 132.5
[M]+ 160.04134 128.8
[M]- 160.04244 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.