CID 1926201

333443-32-6

Structural Information

Molecular Formula
C21H16N2O2S3
SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)CCN3C(=O)/C(=C/C4=CC=CS4)/SC3=S
InChI
InChI=1S/C21H16N2O2S3/c24-19(22-16-8-7-14-4-1-2-5-15(14)12-16)9-10-23-20(25)18(28-21(23)26)13-17-6-3-11-27-17/h1-8,11-13H,9-10H2,(H,22,24)/b18-13-
InChIKey
RQWGEUKYRLAQPC-AQTBWJFISA-N
Compound name
N-naphthalen-2-yl-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

424.03738 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.04466 199.3
[M+Na]+ 447.02660 209.5
[M-H]- 423.03010 208.2
[M+NH4]+ 442.07120 213.6
[M+K]+ 463.00054 200.2
[M+H-H2O]+ 407.03464 194.3
[M+HCOO]- 469.03558 207.2
[M+CH3COO]- 483.05123 208.5
[M+Na-2H]- 445.01205 196.4
[M]+ 424.03683 202.2
[M]- 424.03793 202.2
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