CID 173376

Ns00120521

Structural Information

Molecular Formula
C20H17N3O2S
SMILES
CN(C)C1=CC=C(C=C1)C=C2C(=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
InChIKey
BTGAHPUNNUXDLW-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

363.10416 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.111436 206.9
[M+Na]+ 386.093378 218.3
[M-H]- 362.096884 211.8
[M+NH4]+ 381.137983 218.2
[M+K]+ 402.067318 208.9
[M+H-H2O]+ 346.101420 192.0
[M+HCOO]- 408.102361 213.0
[M+CH3COO]- 422.118011 211.6
[M+Na-2H]- 384.078826 203.1
[M]+ 363.10361142 199.3
[M]- 363.10470858 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.