CID 64001

Brn 4338937

Structural Information

Molecular Formula
C20H18BrN5O2S2
SMILES
CC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=NN=C(S3)SCC(CNC4=CC=CC=C4)O
InChI
InChI=1S/C20H18BrN5O2S2/c1-12-23-17-8-7-13(21)9-16(17)18(28)26(12)19-24-25-20(30-19)29-11-15(27)10-22-14-5-3-2-4-6-14/h2-9,15,22,27H,10-11H2,1H3
InChIKey
QFYHNGHPLYDHCR-UHFFFAOYSA-N
Compound name
3-[5-(3-anilino-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]-6-bromo-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.00854 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.01582 183.4
[M+Na]+ 525.99776 197.3
[M-H]- 502.00126 191.4
[M+NH4]+ 521.04236 192.9
[M+K]+ 541.97170 181.8
[M+H-H2O]+ 486.00580 182.7
[M+HCOO]- 548.00674 192.2
[M+CH3COO]- 562.02239 194.6
[M+Na-2H]- 523.98321 187.8
[M]+ 503.00799 207.5
[M]- 503.00909 207.5
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.