CID 209403

19824-91-0

Structural Information

Molecular Formula
C21H27ClN4OS
SMILES
C1CN(CCN(C1)CCO)CCCN2C3=CC=CC=C3SC4=C2N=CC(=C4)Cl
InChI
InChI=1S/C21H27ClN4OS/c22-17-15-20-21(23-16-17)26(18-5-1-2-6-19(18)28-20)10-4-9-24-7-3-8-25(12-11-24)13-14-27/h1-2,5-6,15-16,27H,3-4,7-14H2
InChIKey
SRELLGGPDFUPGU-UHFFFAOYSA-N
Compound name
2-[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]-1,4-diazepan-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.15942 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16670 196.9
[M+Na]+ 441.14864 202.9
[M-H]- 417.15214 198.0
[M+NH4]+ 436.19324 204.1
[M+K]+ 457.12258 199.0
[M+H-H2O]+ 401.15668 185.5
[M+HCOO]- 463.15762 197.3
[M+CH3COO]- 477.17327 202.5
[M+Na-2H]- 439.13409 197.1
[M]+ 418.15887 194.4
[M]- 418.15997 194.4
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.