CID 2807230

Dshs00884

Structural Information

Molecular Formula
C12H12N4O2S2
SMILES
C=CCN1C(=NNC1=S)CSC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O2S2/c1-2-7-15-11(13-14-12(15)19)8-20-10-6-4-3-5-9(10)16(17)18/h2-6H,1,7-8H2,(H,14,19)
InChIKey
VWFIHGWHMXSTAO-UHFFFAOYSA-N
Compound name
3-[(2-nitrophenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

159
Patents

308.04016 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04744 164.3
[M+Na]+ 331.02938 173.2
[M-H]- 307.03288 166.6
[M+NH4]+ 326.07398 176.5
[M+K]+ 347.00332 161.2
[M+H-H2O]+ 291.03742 161.1
[M+HCOO]- 353.03836 175.6
[M+CH3COO]- 367.05401 192.8
[M+Na-2H]- 329.01483 165.4
[M]+ 308.03961 163.4
[M]- 308.04071 163.4
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