CID 66528

84-23-1

Structural Information

Molecular Formula
C10H6N2O4S
SMILES
C1=CC=C2C(=C1)C(=CC3=C2N=NO3)S(=O)(=O)O
InChI
InChI=1S/C10H6N2O4S/c13-17(14,15)9-5-8-10(11-12-16-8)7-4-2-1-3-6(7)9/h1-5H,(H,13,14,15)
InChIKey
WHHIIGNOLGKQPD-UHFFFAOYSA-N
Compound name
benzo[e][1,2,3]benzoxadiazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

4
Patents

250.00482 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01210 148.6
[M+Na]+ 272.99404 161.9
[M-H]- 248.99754 152.5
[M+NH4]+ 268.03864 166.0
[M+K]+ 288.96798 159.0
[M+H-H2O]+ 233.00208 143.3
[M+HCOO]- 295.00302 164.6
[M+CH3COO]- 309.01867 162.4
[M+Na-2H]- 270.97949 157.7
[M]+ 250.00427 155.6
[M]- 250.00537 155.6
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