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 172.0
[M+Na]+ 351.06862 181.7
[M-H]- 327.07212 175.7
[M+NH4]+ 346.11322 184.2
[M+K]+ 367.04256 174.1
[M+H-H2O]+ 311.07666 162.2
[M+HCOO]- 373.07760 187.6
[M+CH3COO]- 387.09325 182.1
[M+Na-2H]- 349.05407 175.5
[M]+ 328.07885 171.5
[M]- 328.07995 171.5
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.