CID 5466312

Nsc684981

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CCCCCCC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)CC#N)O
InChI
InChI=1S/C20H20N2O3S/c1-2-3-4-5-6-13-9-14-10-15(16-12-26-19(22-16)7-8-21)20(24)25-18(14)11-17(13)23/h9-12,23H,2-7H2,1H3
InChIKey
RSSBBYHZNXTGIN-UHFFFAOYSA-N
Compound name
2-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11948 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 191.5
[M+Na]+ 391.10870 204.6
[M-H]- 367.11220 196.7
[M+NH4]+ 386.15330 203.3
[M+K]+ 407.08264 197.5
[M+H-H2O]+ 351.11674 177.4
[M+HCOO]- 413.11768 204.6
[M+CH3COO]- 427.13333 200.9
[M+Na-2H]- 389.09415 191.2
[M]+ 368.11893 194.4
[M]- 368.12003 194.4
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.