CID 11559235

869802-58-4

Structural Information

Molecular Formula
C17H21N5OS
SMILES
CN(C)C1=C2C3=C(C(=O)N(C=N3)N4CCCCCC4)SC2=NC=C1
InChI
InChI=1S/C17H21N5OS/c1-20(2)12-7-8-18-16-13(12)14-15(24-16)17(23)22(11-19-14)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKey
GYWGXEGOXODOQU-UHFFFAOYSA-N
Compound name
5-(azepan-1-yl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

10
Patents

343.14667 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15395 181.0
[M+Na]+ 366.13589 189.7
[M-H]- 342.13939 187.3
[M+NH4]+ 361.18049 193.3
[M+K]+ 382.10983 188.4
[M+H-H2O]+ 326.14393 170.7
[M+HCOO]- 388.14487 193.4
[M+CH3COO]- 402.16052 190.6
[M+Na-2H]- 364.12134 182.4
[M]+ 343.14612 180.9
[M]- 343.14722 180.9
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

patents stripe