CID 96637

L 1470

Structural Information

Molecular Formula
C8H6N4O2S
SMILES
C1=CC(=CC=C1C2=NN=C(S2)N)[N+](=O)[O-]
InChI
InChI=1S/C8H6N4O2S/c9-8-11-10-7(15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,11)
InChIKey
XAPNDVNSXWXPJS-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

40
Patents

222.02115 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.028426 141.2
[M+Na]+ 245.010368 150.0
[M-H]- 221.013874 146.1
[M+NH4]+ 240.054973 157.8
[M+K]+ 260.984308 142.1
[M+H-H2O]+ 205.018410 138.0
[M+HCOO]- 267.019351 162.1
[M+CH3COO]- 281.035001 180.7
[M+Na-2H]- 242.995816 146.9
[M]+ 222.02060142 139.4
[M]- 222.02169858 139.4
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