CID 3724522

4-amino-3-nitronaphthalene-1-sulfonate

Structural Information

Molecular Formula
C10H8N2O5S
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C10H8N2O5S/c11-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)12(13)14/h1-5H,11H2,(H,15,16,17)
InChIKey
IRAFAUPOUKQIQL-UHFFFAOYSA-N
Compound name
4-amino-3-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.01538 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.02266 149.4
[M+Na]+ 291.00460 157.4
[M-H]- 267.00810 152.8
[M+NH4]+ 286.04920 165.1
[M+K]+ 306.97854 149.4
[M+H-H2O]+ 251.01264 148.1
[M+HCOO]- 313.01358 167.3
[M+CH3COO]- 327.02923 186.7
[M+Na-2H]- 288.99005 157.9
[M]+ 268.01483 148.8
[M]- 268.01593 148.8
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

No patent data available for this compound.