CID 24845133

103291-34-5

Structural Information

Molecular Formula
C18H27N5S
SMILES
CCCCCN(C)C1=C2C(=NC=N1)SC3=C(CC(CC3=N2)(C)C)N
InChI
InChI=1S/C18H27N5S/c1-5-6-7-8-23(4)16-14-17(21-11-20-16)24-15-12(19)9-18(2,3)10-13(15)22-14/h11H,5-10,19H2,1-4H3
InChIKey
YLLROHMWPVXEQX-UHFFFAOYSA-N
Compound name
4-N,7,7-trimethyl-4-N-pentyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.19873 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.20601 180.9
[M+Na]+ 368.18795 188.4
[M-H]- 344.19145 182.2
[M+NH4]+ 363.23255 195.2
[M+K]+ 384.16189 183.3
[M+H-H2O]+ 328.19599 171.8
[M+HCOO]- 390.19693 192.0
[M+CH3COO]- 404.21258 189.8
[M+Na-2H]- 366.17340 184.6
[M]+ 345.19818 183.3
[M]- 345.19928 183.3
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.