CID 6481706

Schembl9513950

Structural Information

Molecular Formula
C15H14N2OS
SMILES
C1C(SC2=CC=CC=C2N=C1NO)C3=CC=CC=C3
InChI
InChI=1S/C15H14N2OS/c18-17-15-10-14(11-6-2-1-3-7-11)19-13-9-5-4-8-12(13)16-15/h1-9,14,18H,10H2,(H,16,17)
InChIKey
NAWFOASPXOPUIV-UHFFFAOYSA-N
Compound name
N-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

270.08267 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08995 160.6
[M+Na]+ 293.07189 166.4
[M-H]- 269.07539 166.5
[M+NH4]+ 288.11649 175.2
[M+K]+ 309.04583 165.8
[M+H-H2O]+ 253.07993 153.9
[M+HCOO]- 315.08087 176.0
[M+CH3COO]- 329.09652 171.0
[M+Na-2H]- 291.05734 165.5
[M]+ 270.08212 156.7
[M]- 270.08322 156.7
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.