CID 12869190

102367-56-6

Structural Information

Molecular Formula
C18H19N5O2S
SMILES
CC1(C2=CC=CC=C2SC(=N1)CN3C=NC4=C3C(=O)N(C(=O)N4C)C)C
InChI
InChI=1S/C18H19N5O2S/c1-18(2)11-7-5-6-8-12(11)26-13(20-18)9-23-10-19-15-14(23)16(24)22(4)17(25)21(15)3/h5-8,10H,9H2,1-4H3
InChIKey
JVIWJZINHSAZGE-UHFFFAOYSA-N
Compound name
7-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.12595 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.133226 188.1
[M+Na]+ 392.115168 203.6
[M-H]- 368.118674 192.2
[M+NH4]+ 387.159773 201.1
[M+K]+ 408.089108 196.1
[M+H-H2O]+ 352.123210 178.9
[M+HCOO]- 414.124151 200.4
[M+CH3COO]- 428.139801 199.0
[M+Na-2H]- 390.100616 190.2
[M]+ 369.12540142 196.2
[M]- 369.12649858 196.2
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.