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 186.3
[M+Na]+ 482.02569 196.3
[M-H]- 458.02919 193.7
[M+NH4]+ 477.07029 197.2
[M+K]+ 497.99963 181.7
[M+H-H2O]+ 442.03373 182.6
[M+HCOO]- 504.03467 200.6
[M+CH3COO]- 518.05032 232.8
[M+Na-2H]- 480.01114 191.0
[M]+ 459.03592 206.4
[M]- 459.03702 206.4
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.