CID 639416

2469039-29-8

Structural Information

Molecular Formula
C16H20ClN3O2S
SMILES
CN1C2=C(C3=C(C=C2)N(CCS3)CCCl)N=C1CCCC(=O)O
InChI
InChI=1S/C16H20ClN3O2S/c1-19-11-5-6-12-16(23-10-9-20(12)8-7-17)15(11)18-13(19)3-2-4-14(21)22/h5-6H,2-4,7-10H2,1H3,(H,21,22)
InChIKey
JOUZJTKKJDXTBE-UHFFFAOYSA-N
Compound name
4-[6-(2-chloroethyl)-3-methyl-7,8-dihydroimidazo[4,5-h][1,4]benzothiazin-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

353.09647 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10375 180.8
[M+Na]+ 376.08569 193.7
[M+NH4]+ 371.13029 188.3
[M+K]+ 392.05963 185.9
[M-H]- 352.08919 181.2
[M+Na-2H]- 374.07114 183.0
[M]+ 353.09592 183.4
[M]- 353.09702 183.4
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

patents stripe