CID 73553779

(6-bromo-1,3-benzothiazol-2-yl)methanol

Structural Information

Molecular Formula
C8H6BrNOS
SMILES
C1=CC2=C(C=C1Br)SC(=N2)CO
InChI
InChI=1S/C8H6BrNOS/c9-5-1-2-6-7(3-5)12-8(4-11)10-6/h1-3,11H,4H2
InChIKey
JBLBHKPUSANPJP-UHFFFAOYSA-N
Compound name
(6-bromo-1,3-benzothiazol-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

242.93535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.942626 134.1
[M+Na]+ 265.924568 149.7
[M-H]- 241.928074 140.3
[M+NH4]+ 260.969173 157.6
[M+K]+ 281.898508 137.6
[M+H-H2O]+ 225.932610 135.6
[M+HCOO]- 287.933551 151.7
[M+CH3COO]- 301.949201 150.7
[M+Na-2H]- 263.910016 141.2
[M]+ 242.93480142 156.6
[M]- 242.93589858 156.6
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