CID 467121

Schembl7897255

Structural Information

Molecular Formula
C21H27N3OS
SMILES
CN(C)C1=CC=C(C=C1)CCC(C2=CN=C3N2C4=C(S3)CCCCC4)O
InChI
InChI=1S/C21H27N3OS/c1-23(2)16-11-8-15(9-12-16)10-13-19(25)18-14-22-21-24(18)17-6-4-3-5-7-20(17)26-21/h8-9,11-12,14,19,25H,3-7,10,13H2,1-2H3
InChIKey
QEZYDAVDYIOHKK-UHFFFAOYSA-N
Compound name
3-[4-(dimethylamino)phenyl]-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

369.18747 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.19475 190.9
[M+Na]+ 392.17669 196.6
[M-H]- 368.18019 198.5
[M+NH4]+ 387.22129 205.8
[M+K]+ 408.15063 195.4
[M+H-H2O]+ 352.18473 183.7
[M+HCOO]- 414.18567 204.3
[M+CH3COO]- 428.20132 200.0
[M+Na-2H]- 390.16214 188.3
[M]+ 369.18692 191.6
[M]- 369.18802 191.6
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

patents stripe