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]+ 370.13323 188.1
[M+Na]+ 392.11517 203.6
[M-H]- 368.11867 192.2
[M+NH4]+ 387.15977 201.1
[M+K]+ 408.08911 196.1
[M+H-H2O]+ 352.12321 178.9
[M+HCOO]- 414.12415 200.4
[M+CH3COO]- 428.13980 199.0
[M+Na-2H]- 390.10062 190.2
[M]+ 369.12540 196.2
[M]- 369.12650 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.