CID 509932

Schembl7482392

Structural Information

Molecular Formula
C19H17N5O3S
SMILES
COC1=C(C=C(C=C1)CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N)OC
InChI
InChI=1S/C19H17N5O3S/c1-26-15-8-5-13(9-16(15)27-2)11-21-18-23-24-19(28-18)22-17(25)14-6-3-12(10-20)4-7-14/h3-9H,11H2,1-2H3,(H,21,23)(H,22,24,25)
InChIKey
OMLXWSSVXZWMNM-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

395.10522 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11250 196.4
[M+Na]+ 418.09444 205.4
[M-H]- 394.09794 201.9
[M+NH4]+ 413.13904 204.9
[M+K]+ 434.06838 199.6
[M+H-H2O]+ 378.10248 179.6
[M+HCOO]- 440.10342 211.2
[M+CH3COO]- 454.11907 230.9
[M+Na-2H]- 416.07989 195.9
[M]+ 395.10467 195.2
[M]- 395.10577 195.2
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