CID 380505

Nsc666120

Structural Information

Molecular Formula
C12H10N2OS
SMILES
C1CSC2=C(C=NC3=CC=CC=C32)NC1=O
InChI
InChI=1S/C12H10N2OS/c15-11-5-6-16-12-8-3-1-2-4-9(8)13-7-10(12)14-11/h1-4,7H,5-6H2,(H,14,15)
InChIKey
UOAWWYFXRUDIHW-UHFFFAOYSA-N
Compound name
3,5-dihydro-2H-[1,4]thiazepino[3,2-c]quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.05139 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.05867 147.2
[M+Na]+ 253.04061 154.7
[M-H]- 229.04411 149.7
[M+NH4]+ 248.08521 163.5
[M+K]+ 269.01455 153.5
[M+H-H2O]+ 213.04865 141.0
[M+HCOO]- 275.04959 158.8
[M+CH3COO]- 289.06524 158.0
[M+Na-2H]- 251.02606 152.9
[M]+ 230.05084 143.0
[M]- 230.05194 143.0
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.