CID 3038440

Brn 0856857

Structural Information

Molecular Formula

C₁₉H₁₉N₅O₂S

SMILES

CC1=CC(=CC=C1)NC(=S)NNC(=O)CN2C(=NC3=CC=CC=C3C2=O)C

InChI

InChI=1S/C19H19N5O2S/c1-12-6-5-7-14(10-12)21-19(27)23-22-17(25)11-24-13(2)20-16-9-4-3-8-15(16)18(24)26/h3-10H,11H2,1-2H3,(H,22,25)(H2,21,23,27)

InChIKey

UJHIPGGWDHEFCZ-UHFFFAOYSA-N

Compound name

1-[[2-(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: 381.12595 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	382.133226	188.3
[M+Na]+	404.115168	195.5
[M-H]-	380.118674	193.4
[M+NH4]+	399.159773	198.2
[M+K]+	420.089108	188.9
[M+H-H2O]+	364.123210	178.7
[M+HCOO]-	426.124151	204.9
[M+CH3COO]-	440.139801	224.7
[M+Na-2H]-	402.100616	192.0
[M]+	381.12540142	189.9
[M]-	381.12649858	189.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.