CID 9554933

Nsc209079

Structural Information

Molecular Formula
C27H22N2O2S
SMILES
CC1=C(SC(=C1C#N)/N=C/C2=CC=C(C=C2)C3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C27H22N2O2S/c1-18-23(16-28)27(32-26(18)22-13-14-24(30-2)25(15-22)31-3)29-17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-15,17H,1-3H3/b29-17+
InChIKey
DPVYRXNZNFJFRP-STBIYBPSSA-N
Compound name
5-(3,4-dimethoxyphenyl)-4-methyl-2-[(E)-(4-phenylphenyl)methylideneamino]thiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.1402 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14748 219.2
[M+Na]+ 461.12942 231.1
[M-H]- 437.13292 231.1
[M+NH4]+ 456.17402 230.0
[M+K]+ 477.10336 221.4
[M+H-H2O]+ 421.13746 202.9
[M+HCOO]- 483.13840 236.4
[M+CH3COO]- 497.15405 227.6
[M+Na-2H]- 459.11487 215.5
[M]+ 438.13965 219.7
[M]- 438.14075 219.7
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.