CID 63999

Brn 4338189

Structural Information

Molecular Formula
C20H19N5O2S2
SMILES
CC1=NC2=CC=CC=C2C(=O)N1C3=NN=C(S3)SCC(CNC4=CC=CC=C4)O
InChI
InChI=1S/C20H19N5O2S2/c1-13-22-17-10-6-5-9-16(17)18(27)25(13)19-23-24-20(29-19)28-12-15(26)11-21-14-7-3-2-4-8-14/h2-10,15,21,26H,11-12H2,1H3
InChIKey
XYDXPGDNFPDJKD-UHFFFAOYSA-N
Compound name
3-[5-(3-anilino-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.09802 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10530 192.7
[M+Na]+ 448.08724 203.4
[M-H]- 424.09074 197.8
[M+NH4]+ 443.13184 200.4
[M+K]+ 464.06118 194.3
[M+H-H2O]+ 408.09528 184.2
[M+HCOO]- 470.09622 202.5
[M+CH3COO]- 484.11187 201.3
[M+Na-2H]- 446.07269 194.7
[M]+ 425.09747 198.2
[M]- 425.09857 198.2
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

No patent data available for this compound.