CID 154699784

Ns00117517

Structural Information

Molecular Formula
C17H11NO5S
SMILES
C1=CC=C2C(=C1)C3=C4C(=C(C=C3)NOS(=O)(=O)O)C=CC=C4C2=O
InChI
InChI=1S/C17H11NO5S/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-23-24(20,21)22)13-6-3-7-14(17)16(11)13/h1-9,18H,(H,20,21,22)
InChIKey
MBBWEJFOKGQOKS-UHFFFAOYSA-N
Compound name
[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.0358 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.04308 170.9
[M+Na]+ 364.02502 184.5
[M+NH4]+ 359.06962 179.1
[M+K]+ 379.99896 176.1
[M-H]- 340.02852 173.2
[M+Na-2H]- 362.01047 176.2
[M]+ 341.03525 174.0
[M]- 341.03635 174.0
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.