CID 3033918

75129-80-5

Structural Information

Molecular Formula
C14H14Br2N2OS
SMILES
C1CCC(CC1)N2C(=O)C3=C(C(=CC(=C3)Br)Br)NC2=S
InChI
InChI=1S/C14H14Br2N2OS/c15-8-6-10-12(11(16)7-8)17-14(20)18(13(10)19)9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,17,20)
InChIKey
GOLMCKZIWOZCKX-UHFFFAOYSA-N
Compound name
6,8-dibromo-3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.91937 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.92665 149.2
[M+Na]+ 438.90859 160.4
[M-H]- 414.91209 156.0
[M+NH4]+ 433.95319 163.9
[M+K]+ 454.88253 143.4
[M+H-H2O]+ 398.91663 157.9
[M+HCOO]- 460.91757 156.1
[M+CH3COO]- 474.93322 161.6
[M+Na-2H]- 436.89404 154.1
[M]+ 415.91882 181.5
[M]- 415.91992 181.5
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.