CID 452529

106824-00-4

Structural Information

Molecular Formula
C18H19N3S
SMILES
CN(C)CCSC1=NC2=CC=CC=C2C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C18H19N3S/c1-21(2)12-13-22-18-19-16-11-7-6-10-15(16)17(20-18)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
InChIKey
ZIHHUYJZBCHJIC-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(4-phenylquinazolin-2-yl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.12997 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13725 170.9
[M+Na]+ 332.11919 178.9
[M-H]- 308.12269 176.9
[M+NH4]+ 327.16379 184.9
[M+K]+ 348.09313 173.2
[M+H-H2O]+ 292.12723 161.2
[M+HCOO]- 354.12817 187.6
[M+CH3COO]- 368.14382 181.8
[M+Na-2H]- 330.10464 176.0
[M]+ 309.12942 174.6
[M]- 309.13052 174.6
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.