CID 6091659

Tyrphostin ag 825

Structural Information

Molecular Formula
C19H15N3O3S2
SMILES
COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)/b12-6+
InChIKey
KXDONFLNGBQLTN-WUXMJOGZSA-N
Compound name
(E)-3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]-2-cyanoprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

334
Patents

397.05548 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06276 203.9
[M+Na]+ 420.04470 214.9
[M-H]- 396.04820 207.9
[M+NH4]+ 415.08930 214.9
[M+K]+ 436.01864 207.0
[M+H-H2O]+ 380.05274 190.7
[M+HCOO]- 442.05368 211.3
[M+CH3COO]- 456.06933 211.1
[M+Na-2H]- 418.03015 201.1
[M]+ 397.05493 203.4
[M]- 397.05603 203.4
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