CID 44147331

116008-02-7

Structural Information

Molecular Formula
C12H11N2O9S3
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)[N+]#N)C=C1S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C12H10N2O9S3/c13-14-11-4-1-8-7-9(2-3-10(8)12(11)25(17,18)19)24(15,16)6-5-23-26(20,21)22/h1-4,7H,5-6H2,(H-,17,18,19,20,21,22)/p+1
InChIKey
AAEPGCMZSOXMLD-UHFFFAOYSA-O
Compound name
1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.96268 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.96996 211.8
[M+Na]+ 445.95190 219.1
[M-H]- 421.95540 213.6
[M+NH4]+ 440.99650 219.4
[M+K]+ 461.92584 210.3
[M+H-H2O]+ 405.95994 201.6
[M+HCOO]- 467.96088 212.9
[M+CH3COO]- 481.97653 216.1
[M+Na-2H]- 443.93735 221.3
[M]+ 422.96213 210.3
[M]- 422.96323 210.3
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.