CID 215854

Alpha-thenoate bromocreosol [french]

Structural Information

Molecular Formula
C13H11BrO3S
SMILES
CC1=C(C(=C(C=C1)OC(=O)C2=CC=CS2)OC)Br
InChI
InChI=1S/C13H11BrO3S/c1-8-5-6-9(12(16-2)11(8)14)17-13(15)10-4-3-7-18-10/h3-7H,1-2H3
InChIKey
BZMDDSWEDFUALV-UHFFFAOYSA-N
Compound name
(3-bromo-2-methoxy-4-methylphenyl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.96124 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.96852 158.8
[M+Na]+ 348.95046 172.0
[M-H]- 324.95396 169.2
[M+NH4]+ 343.99506 179.6
[M+K]+ 364.92440 160.9
[M+H-H2O]+ 308.95850 159.1
[M+HCOO]- 370.95944 177.0
[M+CH3COO]- 384.97509 200.7
[M+Na-2H]- 346.93591 160.8
[M]+ 325.96069 183.2
[M]- 325.96179 183.2
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.