CID 10135209

209518-16-1

Structural Information

Molecular Formula
C16H27NO6S2
SMILES
CC1=CC(=CC(=C1)N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C16H27NO6S2/c1-14-11-15(2)13-16(12-14)17(7-3-5-9-24(18,19)20)8-4-6-10-25(21,22)23/h11-13H,3-10H2,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKey
TXOYNQICHFKDKE-UHFFFAOYSA-N
Compound name
4-[3,5-dimethyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

307
Patents

393.128 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13528 189.2
[M+Na]+ 416.11722 193.2
[M-H]- 392.12072 189.7
[M+NH4]+ 411.16182 199.5
[M+K]+ 432.09116 188.2
[M+H-H2O]+ 376.12526 181.8
[M+HCOO]- 438.12620 197.5
[M+CH3COO]- 452.14185 216.0
[M+Na-2H]- 414.10267 190.0
[M]+ 393.12745 196.0
[M]- 393.12855 196.0
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

patents stripe