CID 662145

571942-55-7

Structural Information

Molecular Formula
C23H19N5OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)C#N)C4=CN=CC=C4
InChI
InChI=1S/C23H19N5OS/c1-2-29-21-11-9-20(10-12-21)28-22(19-4-3-13-25-15-19)26-27-23(28)30-16-18-7-5-17(14-24)6-8-18/h3-13,15H,2,16H2,1H3
InChIKey
VMMLKCAYNNYSQT-UHFFFAOYSA-N
Compound name
4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

413.13104 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13832 199.6
[M+Na]+ 436.12026 210.6
[M-H]- 412.12376 204.2
[M+NH4]+ 431.16486 205.1
[M+K]+ 452.09420 200.9
[M+H-H2O]+ 396.12830 180.7
[M+HCOO]- 458.12924 210.4
[M+CH3COO]- 472.14489 206.3
[M+Na-2H]- 434.10571 198.3
[M]+ 413.13049 197.7
[M]- 413.13159 197.7
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