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]+ 476.03865 188.4
[M+Na]+ 498.02059 197.9
[M-H]- 474.02409 195.6
[M+NH4]+ 493.06519 198.4
[M+K]+ 513.99453 184.0
[M+H-H2O]+ 458.02863 184.4
[M+HCOO]- 520.02957 202.8
[M+CH3COO]- 534.04522 234.9
[M+Na-2H]- 496.00604 193.4
[M]+ 475.03082 209.7
[M]- 475.03192 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.