CID 305449

5-chloro-4-nitro-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C6H2ClN3O2S
SMILES
C1=CC2=NSN=C2C(=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H2ClN3O2S/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
InChIKey
MSDMEVQEACHYNS-UHFFFAOYSA-N
Compound name
5-chloro-4-nitro-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

214.95563 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.96291 136.4
[M+Na]+ 237.94485 148.2
[M-H]- 213.94835 139.7
[M+NH4]+ 232.98945 156.1
[M+K]+ 253.91879 140.2
[M+H-H2O]+ 197.95289 135.5
[M+HCOO]- 259.95383 152.6
[M+CH3COO]- 273.96948 176.2
[M+Na-2H]- 235.93030 144.1
[M]+ 214.95508 140.2
[M]- 214.95618 140.2
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