CID 688072

1-(p-toluenesulfonyl)-3-nitro-1,2,4-triazole

Structural Information

Molecular Formula
C9H8N4O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=NC(=N2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O4S/c1-7-2-4-8(5-3-7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3
InChIKey
ZQMJAWSQRGYFBM-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

268.0266 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.03388 154.9
[M+Na]+ 291.01582 164.3
[M-H]- 267.01932 159.3
[M+NH4]+ 286.06042 168.6
[M+K]+ 306.98976 156.9
[M+H-H2O]+ 251.02386 151.6
[M+HCOO]- 313.02480 172.9
[M+CH3COO]- 327.04045 185.2
[M+Na-2H]- 289.00127 161.9
[M]+ 268.02605 156.0
[M]- 268.02715 156.0
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