CID 5490738

75214-61-8

Structural Information

Molecular Formula
C20H15N3O2S
SMILES
CN(C)C1=CC=C(C=C1)C=C2C(=C(C#N)C#N)C3=CC=CC=C3S2(O)O
InChI
InChI=1S/C20H15N3O2S/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/h3-11H,1-2H3
InChIKey
VXUVPVBTOKITQX-UHFFFAOYSA-N
Compound name
2-[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

361.0885 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09578 206.9
[M+Na]+ 384.07772 218.3
[M-H]- 360.08122 211.8
[M+NH4]+ 379.12232 218.2
[M+K]+ 400.05166 208.9
[M+H-H2O]+ 344.08576 192.0
[M+HCOO]- 406.08670 213.0
[M+CH3COO]- 420.10235 211.6
[M+Na-2H]- 382.06317 203.1
[M]+ 361.08795 199.3
[M]- 361.08905 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.