CID 389225

88735-45-9

Structural Information

Molecular Formula
C14H8N2O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)CC#N
InChI
InChI=1S/C14H8N2O2S/c15-6-5-13-16-11(8-19-13)10-7-9-3-1-2-4-12(9)18-14(10)17/h1-4,7-8H,5H2
InChIKey
WNOYVVGSHNVEQK-UHFFFAOYSA-N
Compound name
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

268.03064 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.03792 164.3
[M+Na]+ 291.01986 179.3
[M-H]- 267.02336 171.1
[M+NH4]+ 286.06446 180.2
[M+K]+ 306.99380 173.2
[M+H-H2O]+ 251.02790 150.8
[M+HCOO]- 313.02884 180.5
[M+CH3COO]- 327.04449 176.4
[M+Na-2H]- 289.00531 168.1
[M]+ 268.03009 165.1
[M]- 268.03119 165.1
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

No patent data available for this compound.