CID 3037088

Naphth(2,3-d)oxazole-7-sulfonic acid, 2,3-dihydro-2-thioxo-, sodium salt (1:1)

Structural Information

Molecular Formula
C11H7NO4S2
SMILES
C1=CC(=CC2=CC3=C(C=C21)NC(=S)O3)S(=O)(=O)O
InChI
InChI=1S/C11H7NO4S2/c13-18(14,15)8-2-1-6-4-9-10(5-7(6)3-8)16-11(17)12-9/h1-5H,(H,12,17)(H,13,14,15)
InChIKey
SOXCZUAFEFVSCH-UHFFFAOYSA-N
Compound name
2-sulfanylidene-3H-benzo[f][1,3]benzoxazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

280.98166 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.98894 155.8
[M+Na]+ 303.97088 169.1
[M-H]- 279.97438 159.3
[M+NH4]+ 299.01548 173.1
[M+K]+ 319.94482 163.7
[M+H-H2O]+ 263.97892 152.3
[M+HCOO]- 325.97986 166.2
[M+CH3COO]- 339.99551 168.5
[M+Na-2H]- 301.95633 162.3
[M]+ 280.98111 161.6
[M]- 280.98221 161.6
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

patents stripe