CID 6444730

4-(3-dimethylaminopropylidene)-4,9-dihydrothieno(2,3-b)benzo(e)thiepin-10,10-dioxide hcl

Structural Information

Molecular Formula
C17H19NO2S2
SMILES
CN(C)CC/C=C\1/C2=C(SC=C2)S(=O)(=O)CC3=CC=CC=C31
InChI
InChI=1S/C17H19NO2S2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-22(19,20)17-16(15)9-11-21-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8+
InChIKey
OOEHFEQQCLAPMO-OVCLIPMQSA-N
Compound name
(3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.08572 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09300 178.8
[M+Na]+ 356.07494 185.6
[M-H]- 332.07844 185.8
[M+NH4]+ 351.11954 198.1
[M+K]+ 372.04888 184.1
[M+H-H2O]+ 316.08298 174.4
[M+HCOO]- 378.08392 190.5
[M+CH3COO]- 392.09957 189.1
[M+Na-2H]- 354.06039 179.8
[M]+ 333.08517 180.9
[M]- 333.08627 180.9
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.