CID 54695516

123252-99-3

Structural Information

Molecular Formula
C18H19ClN3O4S2
SMILES
CC(=CC(NC(=O)C1=C(C2=C(C=C(S2)Cl)S(=O)(=O)N1C)O)[N+]3=CC=CC=C3)C
InChI
InChI=1S/C18H18ClN3O4S2/c1-11(2)9-14(22-7-5-4-6-8-22)20-18(24)15-16(23)17-12(10-13(19)27-17)28(25,26)21(15)3/h4-10,14H,1-3H3,(H-,20,23,24)/p+1
InChIKey
KPIPXGNYHNBYNE-UHFFFAOYSA-O
Compound name
6-chloro-4-hydroxy-2-methyl-N-(3-methyl-1-pyridin-1-ium-1-ylbut-2-enyl)-1,1-dioxothieno[2,3-e]thiazine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.05054 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.05782 190.8
[M+Na]+ 463.03976 198.8
[M-H]- 439.04326 194.8
[M+NH4]+ 458.08436 202.7
[M+K]+ 479.01370 186.8
[M+H-H2O]+ 423.04780 188.7
[M+HCOO]- 485.04874 193.0
[M+CH3COO]- 499.06439 215.6
[M+Na-2H]- 461.02521 192.3
[M]+ 440.04999 195.0
[M]- 440.05109 195.1
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.