CID 210783

21607-71-6

Structural Information

Molecular Formula
C16H14O2S
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)CC(=O)O
InChI
InChI=1S/C16H14O2S/c17-16(18)9-14-12-6-2-1-5-11(12)10-19-15-8-4-3-7-13(14)15/h1-8,14H,9-10H2,(H,17,18)
InChIKey
MYBCZRPHNGTXMY-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.07144 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07872 156.2
[M+Na]+ 293.06066 167.8
[M+NH4]+ 288.10526 165.2
[M+K]+ 309.03460 160.0
[M-H]- 269.06416 159.3
[M+Na-2H]- 291.04611 162.1
[M]+ 270.07089 159.3
[M]- 270.07199 159.3
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.