CID 3078933

123252-97-1

Structural Information

Molecular Formula
C18H18ClN3O4S2
SMILES
CC(=CCOC1=C(N(S(=O)(=O)C2=C1SC(=C2)Cl)C)C(=O)NC3=CC=CC=N3)C
InChI
InChI=1S/C18H18ClN3O4S2/c1-11(2)7-9-26-16-15(18(23)21-14-6-4-5-8-20-14)22(3)28(24,25)12-10-13(19)27-17(12)16/h4-8,10H,9H2,1-3H3,(H,20,21,23)
InChIKey
NVVWBKQJPSUFLM-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-4-(3-methylbut-2-enoxy)-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.04272 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05000 194.1
[M+Na]+ 462.03194 203.9
[M-H]- 438.03544 199.4
[M+NH4]+ 457.07654 207.3
[M+K]+ 478.00588 197.2
[M+H-H2O]+ 422.03998 188.8
[M+HCOO]- 484.04092 199.2
[M+CH3COO]- 498.05657 224.4
[M+Na-2H]- 460.01739 193.6
[M]+ 439.04217 202.5
[M]- 439.04327 202.5
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.