CID 248338

4-butylsulfanylquinazoline

Structural Information

Molecular Formula
C12H14N2S
SMILES
CCCCSC1=NC=NC2=CC=CC=C21
InChI
InChI=1S/C12H14N2S/c1-2-3-8-15-12-10-6-4-5-7-11(10)13-9-14-12/h4-7,9H,2-3,8H2,1H3
InChIKey
PIBVCPOZVCQALQ-UHFFFAOYSA-N
Compound name
4-butylsulfanylquinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

218.08777 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.09505 145.7
[M+Na]+ 241.07699 154.8
[M-H]- 217.08049 147.4
[M+NH4]+ 236.12159 163.5
[M+K]+ 257.05093 150.2
[M+H-H2O]+ 201.08503 138.2
[M+HCOO]- 263.08597 161.6
[M+CH3COO]- 277.10162 158.0
[M+Na-2H]- 239.06244 151.8
[M]+ 218.08722 149.1
[M]- 218.08832 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe