CID 3856343

760204-21-5

Structural Information

Molecular Formula
C23H17Br2N3O2S
SMILES
CC1=C(C=CC(=C1)Br)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H17Br2N3O2S/c1-14-12-16(25)8-11-19(14)26-21(29)13-31-23-27-20-5-3-2-4-18(20)22(30)28(23)17-9-6-15(24)7-10-17/h2-12H,13H2,1H3,(H,26,29)
InChIKey
QSIFXCGLWCHGDV-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-methylphenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.9408 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.94808 181.9
[M+Na]+ 579.93002 191.7
[M-H]- 555.93352 191.8
[M+NH4]+ 574.97462 191.6
[M+K]+ 595.90396 175.3
[M+H-H2O]+ 539.93806 187.9
[M+HCOO]- 601.93900 191.5
[M+CH3COO]- 615.95465 192.6
[M+Na-2H]- 577.91547 186.5
[M]+ 556.94025 218.5
[M]- 556.94135 218.5
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.