CID 63686

Brn 4339723

Structural Information

Molecular Formula
C21H20BrN5O2S2
SMILES
CC1=CC=C(C=C1)NCC(CSC2=NN=C(S2)N3C(=NC4=C(C3=O)C=C(C=C4)Br)C)O
InChI
InChI=1S/C21H20BrN5O2S2/c1-12-3-6-15(7-4-12)23-10-16(28)11-30-21-26-25-20(31-21)27-13(2)24-18-8-5-14(22)9-17(18)19(27)29/h3-9,16,23,28H,10-11H2,1-2H3
InChIKey
BIERMLYPIVYFNN-UHFFFAOYSA-N
Compound name
6-bromo-3-[5-[2-hydroxy-3-(4-methylanilino)propyl]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

517.0242 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.03148 188.3
[M+Na]+ 540.01342 202.4
[M-H]- 516.01692 196.4
[M+NH4]+ 535.05802 197.5
[M+K]+ 555.98736 186.7
[M+H-H2O]+ 500.02146 187.6
[M+HCOO]- 562.02240 196.6
[M+CH3COO]- 576.03805 199.3
[M+Na-2H]- 537.99887 191.6
[M]+ 517.02365 213.0
[M]- 517.02475 213.0
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.