CID 45480513

885279-64-1

Structural Information

Molecular Formula
C8H4BrNOS
SMILES
C1=CC2=C(C=C1Br)N=C(S2)C=O
InChI
InChI=1S/C8H4BrNOS/c9-5-1-2-7-6(3-5)10-8(4-11)12-7/h1-4H
InChIKey
NQPMLGVPEPOVRW-UHFFFAOYSA-N
Compound name
5-bromo-1,3-benzothiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

240.9197 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.92698 132.5
[M+Na]+ 263.90892 148.9
[M-H]- 239.91242 140.2
[M+NH4]+ 258.95352 156.8
[M+K]+ 279.88286 137.3
[M+H-H2O]+ 223.91696 134.0
[M+HCOO]- 285.91790 151.8
[M+CH3COO]- 299.93355 149.9
[M+Na-2H]- 261.89437 140.1
[M]+ 240.91915 156.2
[M]- 240.92025 156.2
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