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 179.6
[M+Na]+ 376.08569 189.5
[M-H]- 352.08919 179.8
[M+NH4]+ 371.13029 193.9
[M+K]+ 392.05963 182.8
[M+H-H2O]+ 336.09373 172.9
[M+HCOO]- 398.09467 185.4
[M+CH3COO]- 412.11032 189.1
[M+Na-2H]- 374.07114 179.2
[M]+ 353.09592 186.1
[M]- 353.09702 186.1
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