CID 6481715

3,5-dihydro-2h-benzo[i][1,5]benzothiazepin-4-one oxime

Structural Information

Molecular Formula
C13H12N2OS
SMILES
C1CSC2=C(C=CC3=CC=CC=C32)N=C1NO
InChI
InChI=1S/C13H12N2OS/c16-15-12-7-8-17-13-10-4-2-1-3-9(10)5-6-11(13)14-12/h1-6,16H,7-8H2,(H,14,15)
InChIKey
XZGUSQSURDNUOI-UHFFFAOYSA-N
Compound name
N-(2,3-dihydrobenzo[i][1,5]benzothiazepin-4-yl)hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.06703 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07431 150.6
[M+Na]+ 267.05625 157.4
[M-H]- 243.05975 154.6
[M+NH4]+ 262.10085 167.5
[M+K]+ 283.03019 156.9
[M+H-H2O]+ 227.06429 145.1
[M+HCOO]- 289.06523 165.2
[M+CH3COO]- 303.08088 161.6
[M+Na-2H]- 265.04170 157.5
[M]+ 244.06648 147.5
[M]- 244.06758 147.5
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

No patent data available for this compound.