CID 3038442

Brn 0861373

Structural Information

Molecular Formula
C19H18BrN5O2S
SMILES
CC1=CC(=CC=C1)NC(=S)NNC(=O)CN2C(=NC3=C(C2=O)C=C(C=C3)Br)C
InChI
InChI=1S/C19H18BrN5O2S/c1-11-4-3-5-14(8-11)22-19(28)24-23-17(26)10-25-12(2)21-16-7-6-13(20)9-15(16)18(25)27/h3-9H,10H2,1-2H3,(H,23,26)(H2,22,24,28)
InChIKey
JQDZUVGHQIYEFB-UHFFFAOYSA-N
Compound name
1-[[2-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.03647 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.04375 183.6
[M+Na]+ 482.02569 186.4
[M+NH4]+ 477.07029 186.1
[M+K]+ 497.99963 184.9
[M-H]- 458.02919 186.1
[M+Na-2H]- 480.01114 187.4
[M]+ 459.03592 183.7
[M]- 459.03702 183.7
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.