CID 5273659

3-(3,5-dinitro-benzylsulfanyl)-4h-[1,2,4]triazole

Structural Information

Molecular Formula
C9H7N5O4S
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CSC2=NC=NN2
InChI
InChI=1S/C9H7N5O4S/c15-13(16)7-1-6(2-8(3-7)14(17)18)4-19-9-10-5-11-12-9/h1-3,5H,4H2,(H,10,11,12)
InChIKey
VEDDXEDOPIMCMA-UHFFFAOYSA-N
Compound name
5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.02188 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.02916 157.0
[M+Na]+ 304.01110 162.9
[M-H]- 280.01460 159.6
[M+NH4]+ 299.05570 167.9
[M+K]+ 319.98504 150.5
[M+H-H2O]+ 264.01914 157.1
[M+HCOO]- 326.02008 174.6
[M+CH3COO]- 340.03573 182.6
[M+Na-2H]- 301.99655 164.6
[M]+ 281.02133 153.1
[M]- 281.02243 153.1
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

No patent data available for this compound.