CID 113079

63149-04-2

Structural Information

Molecular Formula
C16H18NO3S2
SMILES
CC1=[N+](C2=CC3=CC=CC=C3C=C2S1)CCC(C)S(=O)(=O)O
InChI
InChI=1S/C16H17NO3S2/c1-11(22(18,19)20)7-8-17-12(2)21-16-10-14-6-4-3-5-13(14)9-15(16)17/h3-6,9-11H,7-8H2,1-2H3/p+1
InChIKey
KGWCEOFHZNXUTC-UHFFFAOYSA-O
Compound name
4-(2-methylbenzo[f][1,3]benzothiazol-3-ium-3-yl)butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0728 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08008 174.2
[M+Na]+ 359.06202 184.3
[M-H]- 335.06552 177.8
[M+NH4]+ 354.10662 190.7
[M+K]+ 375.03596 173.1
[M+H-H2O]+ 319.07006 171.8
[M+HCOO]- 381.07100 183.2
[M+CH3COO]- 395.08665 197.7
[M+Na-2H]- 357.04747 179.7
[M]+ 336.07225 179.8
[M]- 336.07335 179.8
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.