CID 1822673

(e)-3-(6,11-dihydrodibenzo(b,e)thiepin-11-ylidene)propionic acid

Structural Information

Molecular Formula
C17H14O2S
SMILES
C1C2=CC=CC=C2/C(=C\CC(=O)O)/C3=CC=CC=C3S1
InChI
InChI=1S/C17H14O2S/c18-17(19)10-9-14-13-6-2-1-5-12(13)11-20-16-8-4-3-7-15(14)16/h1-9H,10-11H2,(H,18,19)/b14-9+
InChIKey
KZYGZHLREIDBJJ-NTEUORMPSA-N
Compound name
(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.07144 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07872 162.0
[M+Na]+ 305.06066 167.7
[M-H]- 281.06416 166.8
[M+NH4]+ 300.10526 178.6
[M+K]+ 321.03460 166.5
[M+H-H2O]+ 265.06870 157.9
[M+HCOO]- 327.06964 175.0
[M+CH3COO]- 341.08529 172.4
[M+Na-2H]- 303.04611 165.4
[M]+ 282.07089 159.8
[M]- 282.07199 159.8
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