CID 6517400

Nsc648905

Structural Information

Molecular Formula
C29H31N3OS
SMILES
CC(C)(C)C1=CC(=N/N=C/2\N(C(=CS2)C3=CC=CC=C3)C4=CC=CC=C4)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C29H31N3OS/c1-28(2,3)23-17-21(18-24(26(23)33)29(4,5)6)30-31-27-32(22-15-11-8-12-16-22)25(19-34-27)20-13-9-7-10-14-20/h7-19H,1-6H3/b31-27+
InChIKey
NOEIXCINDCNTBS-TVKQRKNISA-N
Compound name
2,6-ditert-butyl-4-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.21878 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.22606 220.5
[M+Na]+ 492.20800 227.8
[M-H]- 468.21150 234.8
[M+NH4]+ 487.25260 230.6
[M+K]+ 508.18194 220.7
[M+H-H2O]+ 452.21604 209.9
[M+HCOO]- 514.21698 238.0
[M+CH3COO]- 528.23263 243.1
[M+Na-2H]- 490.19345 219.9
[M]+ 469.21823 223.8
[M]- 469.21933 223.8
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.