CID 18504697

394223-15-5

Structural Information

Molecular Formula
C7H4N2OS
SMILES
C1=CC2=C(C=C1C=O)N=NS2
InChI
InChI=1S/C7H4N2OS/c10-4-5-1-2-7-6(3-5)8-9-11-7/h1-4H
InChIKey
BWKIBIZZLRPKFY-UHFFFAOYSA-N
Compound name
1,2,3-benzothiadiazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

242
Patents

164.00444 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.011716 127.8
[M+Na]+ 186.993658 140.6
[M-H]- 162.997164 131.1
[M+NH4]+ 182.038263 149.9
[M+K]+ 202.967598 137.4
[M+H-H2O]+ 147.001700 121.9
[M+HCOO]- 209.002641 148.1
[M+CH3COO]- 223.018291 143.0
[M+Na-2H]- 184.979106 134.5
[M]+ 164.00389142 132.7
[M]- 164.00498858 132.7
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