CID 385100

Nsc676035

Structural Information

Molecular Formula
C8H5N3S
SMILES
C1=C2C=NC=C2C3=NSNC3=C1
InChI
InChI=1S/C8H5N3S/c1-2-7-8(11-12-10-7)6-4-9-3-5(1)6/h1-4,10H
InChIKey
HOPSMIMDQWNCNX-UHFFFAOYSA-N
Compound name
3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.02042 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.02770 130.4
[M+Na]+ 198.00964 145.1
[M-H]- 174.01314 132.9
[M+NH4]+ 193.05424 153.2
[M+K]+ 213.98358 140.6
[M+H-H2O]+ 158.01768 125.0
[M+HCOO]- 220.01862 149.7
[M+CH3COO]- 234.03427 145.6
[M+Na-2H]- 195.99509 137.2
[M]+ 175.01987 135.3
[M]- 175.02097 135.3
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

No patent data available for this compound.