CID 164686

Noprylsulfamide

Structural Information

Molecular Formula
C15H18N2O8S3
SMILES
C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C15H18N2O8S3/c16-26(18,19)13-8-6-12(7-9-13)17-15(28(23,24)25)10-14(27(20,21)22)11-4-2-1-3-5-11/h1-9,14-15,17H,10H2,(H2,16,18,19)(H,20,21,22)(H,23,24,25)
InChIKey
FBBQBPLZWVREIU-UHFFFAOYSA-N
Compound name
1-phenyl-3-(4-sulfamoylanilino)propane-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1759
Patents

450.02252 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.02980 197.3
[M+Na]+ 473.01174 199.2
[M-H]- 449.01524 197.2
[M+NH4]+ 468.05634 202.1
[M+K]+ 488.98568 192.2
[M+H-H2O]+ 433.01978 189.4
[M+HCOO]- 495.02072 198.8
[M+CH3COO]- 509.03637 220.0
[M+Na-2H]- 470.99719 203.8
[M]+ 450.02197 196.5
[M]- 450.02307 196.5
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.