CID 5744394

At 14

Structural Information

Molecular Formula
C13H14BrNS
SMILES
C1=CC=C(C=C1)CN(CCBr)C2=CC=CS2
InChI
InChI=1S/C13H14BrNS/c14-8-9-15(13-7-4-10-16-13)11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2
InChIKey
IWTXKVYGCVEWGT-UHFFFAOYSA-N
Compound name
N-benzyl-N-(2-bromoethyl)thiophen-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.00302 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.01030 154.8
[M+Na]+ 317.99224 165.5
[M-H]- 293.99574 165.4
[M+NH4]+ 313.03684 176.6
[M+K]+ 333.96618 153.9
[M+H-H2O]+ 278.00028 154.1
[M+HCOO]- 340.00122 174.6
[M+CH3COO]- 354.01687 200.3
[M+Na-2H]- 315.97769 159.1
[M]+ 295.00247 175.9
[M]- 295.00357 175.9
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

No patent data available for this compound.