CID 63545

Brn 1038710

Structural Information

Molecular Formula
C21H21N5OS
SMILES
CCN(CC)CC1=NN=C(S1)N2C(=NC3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI
InChI=1S/C21H21N5OS/c1-3-25(4-2)14-18-23-24-21(28-18)26-19(15-10-6-5-7-11-15)22-17-13-9-8-12-16(17)20(26)27/h5-13H,3-4,14H2,1-2H3
InChIKey
SPVZFWRMZHJWAG-UHFFFAOYSA-N
Compound name
3-[5-(diethylaminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.14667 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.15395 193.2
[M+Na]+ 414.13589 204.2
[M-H]- 390.13939 201.1
[M+NH4]+ 409.18049 203.1
[M+K]+ 430.10983 196.8
[M+H-H2O]+ 374.14393 182.2
[M+HCOO]- 436.14487 210.2
[M+CH3COO]- 450.16052 203.4
[M+Na-2H]- 412.12134 195.6
[M]+ 391.14612 200.1
[M]- 391.14722 200.1
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

No patent data available for this compound.