CID 24212695

853318-67-9

Structural Information

Molecular Formula
C19H19BrN2O
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2C=NC3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C19H19BrN2O/c1-19(2,3)14-6-4-13(5-7-14)11-22-12-21-17-9-8-15(20)10-16(17)18(22)23/h4-10,12H,11H2,1-3H3
InChIKey
WEYSSHUQQDKXDC-UHFFFAOYSA-N
Compound name
6-bromo-3-[(4-tert-butylphenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.06808 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.07536 181.7
[M+Na]+ 393.05730 194.1
[M-H]- 369.06080 189.4
[M+NH4]+ 388.10190 196.7
[M+K]+ 409.03124 181.0
[M+H-H2O]+ 353.06534 179.4
[M+HCOO]- 415.06628 197.8
[M+CH3COO]- 429.08193 213.8
[M+Na-2H]- 391.04275 188.5
[M]+ 370.06753 202.2
[M]- 370.06863 202.2
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.