CID 43306217

2138191-03-2

Structural Information

Molecular Formula
C8H7BrN2S
SMILES
C1=CC2=C(C=C1Br)N=C(S2)CN
InChI
InChI=1S/C8H7BrN2S/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4,10H2
InChIKey
HVLMPVYQYCAVRS-UHFFFAOYSA-N
Compound name
(5-bromo-1,3-benzothiazol-2-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

241.95132 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.958596 134.2
[M+Na]+ 264.940538 149.5
[M-H]- 240.944044 141.1
[M+NH4]+ 259.985143 157.9
[M+K]+ 280.914478 137.0
[M+H-H2O]+ 224.948580 134.8
[M+HCOO]- 286.949521 153.2
[M+CH3COO]- 300.965171 150.8
[M+Na-2H]- 262.925986 141.3
[M]+ 241.95077142 155.5
[M]- 241.95186858 155.5
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