CID 209405

D 1268

Structural Information

Molecular Formula
C23H29ClN4O2S
SMILES
CC(=O)OCCN1CCCN(CC1)CCCN2C3=CC=CC=C3SC4=C2N=CC(=C4)Cl
InChI
InChI=1S/C23H29ClN4O2S/c1-18(29)30-15-14-27-9-4-8-26(12-13-27)10-5-11-28-20-6-2-3-7-21(20)31-22-16-19(24)17-25-23(22)28/h2-3,6-7,16-17H,4-5,8-15H2,1H3
InChIKey
WLMQQQAWTUCHSN-UHFFFAOYSA-N
Compound name
2-[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]-1,4-diazepan-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.16998 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.17726 206.5
[M+Na]+ 483.15920 211.8
[M-H]- 459.16270 208.6
[M+NH4]+ 478.20380 212.5
[M+K]+ 499.13314 209.0
[M+H-H2O]+ 443.16724 194.6
[M+HCOO]- 505.16818 207.1
[M+CH3COO]- 519.18383 211.7
[M+Na-2H]- 481.14465 205.5
[M]+ 460.16943 206.3
[M]- 460.17053 206.3
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.