CID 6410761

66339-00-2

Structural Information

Molecular Formula
C26H23N3O3S
SMILES
CCOC(=O)/C(=N\O)/C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C26H23N3O3S/c1-2-32-24(30)23(29-31)22-18-33-25(27-22)28-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,31H,2H2,1H3,(H,27,28)/b29-23-
InChIKey
KKFBLNMRJSAFAA-FAJYDZGRSA-N
Compound name
ethyl (2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

457.14603 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.15331 208.4
[M+Na]+ 480.13525 211.6
[M-H]- 456.13875 219.2
[M+NH4]+ 475.17985 215.8
[M+K]+ 496.10919 205.9
[M+H-H2O]+ 440.14329 197.9
[M+HCOO]- 502.14423 225.3
[M+CH3COO]- 516.15988 232.0
[M+Na-2H]- 478.12070 210.3
[M]+ 457.14548 209.8
[M]- 457.14658 209.8
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