CID 6477983

Nsc659457

Structural Information

Molecular Formula
C22H17N2O4S2
SMILES
CC1=CC=CC=C1NC(=O)CC2=CSC3=[N+]2C(=O)/C(=C/C4=CC5=C(C=C4)OCO5)/S3
InChI
InChI=1S/C22H16N2O4S2/c1-13-4-2-3-5-16(13)23-20(25)10-15-11-29-22-24(15)21(26)19(30-22)9-14-6-7-17-18(8-14)28-12-27-17/h2-9,11H,10,12H2,1H3/p+1/b19-9-
InChIKey
BUQMCRXZWFPTQN-OCKHKDLRSA-O
Compound name
2-[(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]-N-(2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.063 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.07028 202.0
[M+Na]+ 460.05222 211.5
[M-H]- 436.05572 215.0
[M+NH4]+ 455.09682 215.8
[M+K]+ 476.02616 203.0
[M+H-H2O]+ 420.06026 201.8
[M+HCOO]- 482.06120 213.2
[M+CH3COO]- 496.07685 212.3
[M+Na-2H]- 458.03767 201.5
[M]+ 437.06245 207.3
[M]- 437.06355 207.3
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.