CID 75201

2,4-dinitrobenzenethiol

Structural Information

Molecular Formula
C6H4N2O4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S
InChI
InChI=1S/C6H4N2O4S/c9-7(10)4-1-2-6(13)5(3-4)8(11)12/h1-3,13H
InChIKey
MHKRINONGZJSSL-UHFFFAOYSA-N
Compound name
2,4-dinitrobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

625
Patents

199.98918 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99646 137.7
[M+Na]+ 222.97840 144.7
[M-H]- 198.98190 141.9
[M+NH4]+ 218.02300 155.0
[M+K]+ 238.95234 134.5
[M+H-H2O]+ 182.98644 140.5
[M+HCOO]- 244.98738 159.0
[M+CH3COO]- 259.00303 172.6
[M+Na-2H]- 220.96385 144.6
[M]+ 199.98863 135.6
[M]- 199.98973 135.6
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