CID 3046103

S-(3-(2-fluorophenyl)-4(3h)-oxoquinazolin-2-ylmethyl)thiouronium bromide

Structural Information

Molecular Formula
C16H13FN4OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)CSC(=N)N)C3=CC=CC=C3F
InChI
InChI=1S/C16H13FN4OS/c17-11-6-2-4-8-13(11)21-14(9-23-16(18)19)20-12-7-3-1-5-10(12)15(21)22/h1-8H,9H2,(H3,18,19)
InChIKey
JVCSMGSUYOIOKO-UHFFFAOYSA-N
Compound name
[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0794 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08668 170.5
[M+Na]+ 351.06862 183.7
[M+NH4]+ 346.11322 177.4
[M+K]+ 367.04256 174.7
[M-H]- 327.07212 173.9
[M+Na-2H]- 349.05407 177.9
[M]+ 328.07885 173.6
[M]- 328.07995 173.6
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.