CID 15958444

1,4-naphthalenediol, 2-(nitrothio)-3-(phenylsulfinyl)-

Structural Information

Molecular Formula
C16H11NO5S2
SMILES
C1=CC=C(C=C1)S(=O)C2=C(C3=CC=CC=C3C(=C2S[N+](=O)[O-])O)O
InChI
InChI=1S/C16H11NO5S2/c18-13-11-8-4-5-9-12(11)14(19)16(15(13)23-17(20)21)24(22)10-6-2-1-3-7-10/h1-9,18-19H
InChIKey
CDAZMRRZUJGSQD-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-nitrosulfanylnaphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.00787 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.01515 172.2
[M+Na]+ 383.99709 178.1
[M-H]- 360.00059 176.6
[M+NH4]+ 379.04169 183.5
[M+K]+ 399.97103 167.5
[M+H-H2O]+ 344.00513 169.3
[M+HCOO]- 406.00607 182.3
[M+CH3COO]- 420.02172 201.2
[M+Na-2H]- 381.98254 176.7
[M]+ 361.00732 172.4
[M]- 361.00842 172.4
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

No patent data available for this compound.