CID 14007272

1-thianthrenecarboxylic acid

Structural Information

Molecular Formula
C13H8O2S2
SMILES
C1=CC=C2C(=C1)SC3=CC=CC(=C3S2)C(=O)O
InChI
InChI=1S/C13H8O2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7H,(H,14,15)
InChIKey
KBELHODUGYUEBC-UHFFFAOYSA-N
Compound name
thianthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

259.99658 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.00386 148.0
[M+Na]+ 282.98580 156.8
[M-H]- 258.98930 151.7
[M+NH4]+ 278.03040 166.9
[M+K]+ 298.95974 151.1
[M+H-H2O]+ 242.99384 143.0
[M+HCOO]- 304.99478 157.2
[M+CH3COO]- 319.01043 159.7
[M+Na-2H]- 280.97125 153.2
[M]+ 259.99603 149.7
[M]- 259.99713 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe