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

44
Patents

191.92445 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.931726 125.2
[M+Na]+ 214.913668 139.0
[M-H]- 190.917174 131.4
[M+NH4]+ 209.958273 150.5
[M+K]+ 230.887608 127.8
[M+H-H2O]+ 174.921710 126.8
[M+HCOO]- 236.922651 143.3
[M+CH3COO]- 250.938301 174.9
[M+Na-2H]- 212.899116 130.4
[M]+ 191.92390142 145.2
[M]- 191.92499858 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