CID 93796

57777-84-1

Structural Information

Molecular Formula
C8H6N4O4S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N2C=NC=N2
InChI
InChI=1S/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H
InChIKey
HMNOLKQVFZCVIW-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)sulfonyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

254.01097 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.018246 150.3
[M+Na]+ 277.000188 159.4
[M-H]- 253.003694 154.6
[M+NH4]+ 272.044793 164.3
[M+K]+ 292.974128 152.3
[M+H-H2O]+ 237.008230 146.9
[M+HCOO]- 299.009171 168.7
[M+CH3COO]- 313.024821 181.1
[M+Na-2H]- 274.985636 158.4
[M]+ 254.01042142 150.7
[M]- 254.01151858 150.7
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

patents stripe