CID 3000818

Nsc691523

Structural Information

Molecular Formula
C19H18FN5O2S2
SMILES
CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NNC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C19H18FN5O2S2/c1-2-25-17(27)14-5-3-4-6-15(14)22-19(25)29-11-16(26)23-24-18(28)21-13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3,(H,23,26)(H2,21,24,28)
InChIKey
ASUVCVCDKFYQLY-UHFFFAOYSA-N
Compound name
1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0886 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.09588 192.5
[M+Na]+ 454.07782 199.4
[M-H]- 430.08132 195.2
[M+NH4]+ 449.12242 200.4
[M+K]+ 470.05176 190.8
[M+H-H2O]+ 414.08586 182.5
[M+HCOO]- 476.08680 202.4
[M+CH3COO]- 490.10245 231.0
[M+Na-2H]- 452.06327 195.4
[M]+ 431.08805 193.9
[M]- 431.08915 193.9
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.