CID 135951888

103291-42-5

Structural Information

Molecular Formula
C18H27N5S
SMILES
CCCCN=C1CC(CC2=C1SC3=NC=NC(=C3N2)N(C)C)(C)C
InChI
InChI=1S/C18H27N5S/c1-6-7-8-19-12-9-18(2,3)10-13-15(12)24-17-14(22-13)16(23(4)5)20-11-21-17/h11,22H,6-10H2,1-5H3
InChIKey
CYTADOABCFNWMA-UHFFFAOYSA-N
Compound name
9-butylimino-N,N,7,7-tetramethyl-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.19873 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.20601 180.8
[M+Na]+ 368.18795 187.6
[M-H]- 344.19145 182.2
[M+NH4]+ 363.23255 195.2
[M+K]+ 384.16189 182.4
[M+H-H2O]+ 328.19599 171.6
[M+HCOO]- 390.19693 191.2
[M+CH3COO]- 404.21258 189.4
[M+Na-2H]- 366.17340 184.4
[M]+ 345.19818 181.9
[M]- 345.19928 181.9
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.