CID 6913476

Einecs 278-129-9

Structural Information

Molecular Formula
C20H17N3O2S
SMILES
CN(C)C1=CC=C(C=C1)/C=C\2/C(=C(C#N)C#N)C3=CC=CC=C3S2(O)O
InChI
InChI=1S/C20H17N3O2S/c1-23(2)16-9-7-14(8-10-16)11-19-20(15(12-21)13-22)17-5-3-4-6-18(17)26(19,24)25/h3-11,24-25H,1-2H3/b19-11-
InChIKey
BTGAHPUNNUXDLW-ODLFYWEKSA-N
Compound name
2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1,1-dihydroxy-1-benzothiophen-3-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.10416 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11144 206.9
[M+Na]+ 386.09338 218.3
[M-H]- 362.09688 211.8
[M+NH4]+ 381.13798 218.2
[M+K]+ 402.06732 208.9
[M+H-H2O]+ 346.10142 192.0
[M+HCOO]- 408.10236 213.0
[M+CH3COO]- 422.11801 211.6
[M+Na-2H]- 384.07883 203.1
[M]+ 363.10361 199.3
[M]- 363.10471 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.