CID 6474779

Schembl7330867

Structural Information

Molecular Formula
C21H25N3OS
SMILES
CN(C)C1=CC=C(C=C1)/C=C/C(C2=CN=C3N2C4=C(S3)CCCCC4)O
InChI
InChI=1S/C21H25N3OS/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/h8-14,19,25H,3-7H2,1-2H3/b13-10+
InChIKey
BKOGNPFKPKEYBR-JLHYYAGUSA-N
Compound name
(E)-3-[4-(dimethylamino)phenyl]-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

367.17184 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.17912 191.2
[M+Na]+ 390.16106 197.2
[M-H]- 366.16456 198.8
[M+NH4]+ 385.20566 206.1
[M+K]+ 406.13500 195.4
[M+H-H2O]+ 350.16910 184.0
[M+HCOO]- 412.17004 204.7
[M+CH3COO]- 426.18569 200.3
[M+Na-2H]- 388.14651 188.4
[M]+ 367.17129 191.1
[M]- 367.17239 191.1
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