CID 818863

(4-bromothiophen-3-yl)methanol

Structural Information

Molecular Formula
C5H5BrOS
SMILES
C1=C(C(=CS1)Br)CO
InChI
InChI=1S/C5H5BrOS/c6-5-3-8-2-4(5)1-7/h2-3,7H,1H2
InChIKey
MPKBPMYJCDNVEF-UHFFFAOYSA-N
Compound name
(4-bromothiophen-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

191.92445 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.93173 125.2
[M+Na]+ 214.91367 139.0
[M-H]- 190.91717 131.4
[M+NH4]+ 209.95827 150.5
[M+K]+ 230.88761 127.8
[M+H-H2O]+ 174.92171 126.8
[M+HCOO]- 236.92265 143.3
[M+CH3COO]- 250.93830 174.9
[M+Na-2H]- 212.89912 130.4
[M]+ 191.92390 145.2
[M]- 191.92500 145.2
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

patents stripe