CID 3050928

D 789

Structural Information

Molecular Formula
C21H28N4OS
SMILES
C1CN(CCN(C1)CCO)CCCN2C3=CC=CC=C3SC4=C2N=CC=C4
InChI
InChI=1S/C21H28N4OS/c26-17-16-24-11-4-10-23(14-15-24)12-5-13-25-18-6-1-2-7-19(18)27-20-8-3-9-22-21(20)25/h1-3,6-9,26H,4-5,10-17H2
InChIKey
YQHVEWABPSSYFV-UHFFFAOYSA-N
Compound name
2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)-1,4-diazepan-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1984 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20568 192.4
[M+Na]+ 407.18762 196.5
[M-H]- 383.19112 193.5
[M+NH4]+ 402.23222 199.7
[M+K]+ 423.16156 193.1
[M+H-H2O]+ 367.19566 181.2
[M+HCOO]- 429.19660 197.1
[M+CH3COO]- 443.21225 198.0
[M+Na-2H]- 405.17307 193.5
[M]+ 384.19785 187.7
[M]- 384.19895 187.7
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.