CID 6912419

115475-55-3

Structural Information

Molecular Formula
C18H18N2S2
SMILES
CN(C)CC/C=C\1/C2=C(CSC3=C1C=C(C=C3)C#N)SC=C2
InChI
InChI=1S/C18H18N2S2/c1-20(2)8-3-4-14-15-7-9-21-18(15)12-22-17-6-5-13(11-19)10-16(14)17/h4-7,9-10H,3,8,12H2,1-2H3/b14-4-
InChIKey
IQXXUOLTTQXZDN-CPSFFCFKSA-N
Compound name
(10E)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzothiepine-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09116 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09844 189.0
[M+Na]+ 349.08038 198.1
[M-H]- 325.08388 195.8
[M+NH4]+ 344.12498 205.6
[M+K]+ 365.05432 194.3
[M+H-H2O]+ 309.08842 178.3
[M+HCOO]- 371.08936 197.2
[M+CH3COO]- 385.10501 197.5
[M+Na-2H]- 347.06583 187.4
[M]+ 326.09061 185.3
[M]- 326.09171 185.3
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

patents stripe