CID 3033920

4(1h)-quinazolinone, 2,3-dihydro-3-cyclohexyl-8-iodo-2-thioxo-, compd with piperazine (2:1)

Structural Information

Molecular Formula
C14H15IN2OS
SMILES
C1CCC(CC1)N2C(=O)C3=C(C(=CC=C3)I)NC2=S
InChI
InChI=1S/C14H15IN2OS/c15-11-8-4-7-10-12(11)16-14(19)17(13(10)18)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,16,19)
InChIKey
IYIZMXWMTIRVGK-UHFFFAOYSA-N
Compound name
3-cyclohexyl-8-iodo-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.995 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.00228 161.0
[M+Na]+ 408.98422 162.7
[M-H]- 384.98772 157.1
[M+NH4]+ 404.02882 170.8
[M+K]+ 424.95816 161.9
[M+H-H2O]+ 368.99226 149.7
[M+HCOO]- 430.99320 167.8
[M+CH3COO]- 445.00885 167.4
[M+Na-2H]- 406.96967 152.2
[M]+ 385.99445 155.4
[M]- 385.99555 155.4
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.