CID 506486

Zinc03654701

Structural Information

Molecular Formula
C18H14ClN3O3S
SMILES
C1=CC=C(C=C1)COCN2C3=C(C(=O)NC2=O)NC4=C(S3)C=C(C=C4)Cl
InChI
InChI=1S/C18H14ClN3O3S/c19-12-6-7-13-14(8-12)26-17-15(20-13)16(23)21-18(24)22(17)10-25-9-11-4-2-1-3-5-11/h1-8,20H,9-10H2,(H,21,23,24)
InChIKey
HTKMQTKPBXEHPH-UHFFFAOYSA-N
Compound name
8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.04443 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05171 182.9
[M+Na]+ 410.03365 194.0
[M-H]- 386.03715 185.0
[M+NH4]+ 405.07825 192.7
[M+K]+ 426.00759 184.9
[M+H-H2O]+ 370.04169 174.4
[M+HCOO]- 432.04263 188.5
[M+CH3COO]- 446.05828 191.7
[M+Na-2H]- 408.01910 187.5
[M]+ 387.04388 186.6
[M]- 387.04498 186.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.