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 170.6
[M+Na]+ 364.02502 179.6
[M-H]- 340.02852 174.9
[M+NH4]+ 359.06962 186.6
[M+K]+ 379.99896 175.1
[M+H-H2O]+ 324.03306 163.9
[M+HCOO]- 386.03400 184.5
[M+CH3COO]- 400.04965 181.4
[M+Na-2H]- 362.01047 180.8
[M]+ 341.03525 176.1
[M]- 341.03635 176.1
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.