CID 5472874

Nsc722231

Structural Information

Molecular Formula
C18H10ClN3O2S
SMILES
C1C(=O)S/C(=C(\C#N)/C2=NC3=CC=CC=C3O2)/N1C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H10ClN3O2S/c19-11-5-7-12(8-6-11)22-10-16(23)25-18(22)13(9-20)17-21-14-3-1-2-4-15(14)24-17/h1-8H,10H2/b18-13+
InChIKey
XOFAQBLNYDGIGN-QGOAFFKASA-N
Compound name
(2E)-2-(1,3-benzoxazol-2-yl)-2-[3-(4-chlorophenyl)-5-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.01822 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.02550 192.3
[M+Na]+ 390.00744 206.6
[M-H]- 366.01094 199.9
[M+NH4]+ 385.05204 205.2
[M+K]+ 405.98138 197.9
[M+H-H2O]+ 350.01548 178.3
[M+HCOO]- 412.01642 200.5
[M+CH3COO]- 426.03207 201.8
[M+Na-2H]- 387.99289 189.4
[M]+ 367.01767 191.9
[M]- 367.01877 191.9
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.