CID 3038443

Brn 0863152

Structural Information

Molecular Formula
C19H18BrN5O3S
SMILES
CC1=NC2=C(C=C(C=C2)Br)C(=O)N1CC(=O)NNC(=S)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C19H18BrN5O3S/c1-11-21-16-8-3-12(20)9-15(16)18(27)25(11)10-17(26)23-24-19(29)22-13-4-6-14(28-2)7-5-13/h3-9H,10H2,1-2H3,(H,23,26)(H2,22,24,29)
InChIKey
HWUDRWCYAWDPAG-UHFFFAOYSA-N
Compound name
1-[[2-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.03137 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.038646 188.4
[M+Na]+ 498.020588 197.9
[M-H]- 474.024094 195.6
[M+NH4]+ 493.065193 198.4
[M+K]+ 513.994528 184.0
[M+H-H2O]+ 458.028630 184.4
[M+HCOO]- 520.029571 202.8
[M+CH3COO]- 534.045221 234.9
[M+Na-2H]- 496.006036 193.4
[M]+ 475.03082142 209.7
[M]- 475.03191858 209.7
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.