CID 43972

Brn 1388938

Structural Information

Molecular Formula
C12H15ClN2O3S
SMILES
C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)NCCC(CO)N
InChI
InChI=1S/C12H15ClN2O3S/c13-12-11(15-6-5-8(14)7-16)9-3-1-2-4-10(9)19(12,17)18/h1-4,8,15-16H,5-7,14H2
InChIKey
FBXZTWVAXBUETH-UHFFFAOYSA-N
Compound name
2-amino-4-[(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0492 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05648 162.1
[M+Na]+ 325.03842 171.6
[M-H]- 301.04192 165.4
[M+NH4]+ 320.08302 182.2
[M+K]+ 341.01236 165.7
[M+H-H2O]+ 285.04646 158.5
[M+HCOO]- 347.04740 176.2
[M+CH3COO]- 361.06305 200.7
[M+Na-2H]- 323.02387 164.7
[M]+ 302.04865 166.6
[M]- 302.04975 166.6
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

No patent data available for this compound.