CID 3011116

7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole

Structural Information

Molecular Formula
C10H7N3O2S
SMILES
C1CC2=C(C3=C1C=C(C=C3)[N+](=O)[O-])N=NS2
InChI
InChI=1S/C10H7N3O2S/c14-13(15)7-2-3-8-6(5-7)1-4-9-10(8)11-12-16-9/h2-3,5H,1,4H2
InChIKey
ONACAANEESMGEJ-UHFFFAOYSA-N
Compound name
7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

233.0259 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03318 143.8
[M+Na]+ 256.01512 152.8
[M-H]- 232.01862 147.2
[M+NH4]+ 251.05972 162.6
[M+K]+ 271.98906 145.1
[M+H-H2O]+ 216.02316 141.6
[M+HCOO]- 278.02410 160.6
[M+CH3COO]- 292.03975 182.7
[M+Na-2H]- 254.00057 151.7
[M]+ 233.02535 143.5
[M]- 233.02645 143.5
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.