CID 3034620

74332-98-2

Structural Information

Molecular Formula
C14H16Br2N2O3S
SMILES
CCOC(=O)C1(C2=CC=CC=C2NC(=S)N1CC(CBr)Br)O
InChI
InChI=1S/C14H16Br2N2O3S/c1-2-21-12(19)14(20)10-5-3-4-6-11(10)17-13(22)18(14)8-9(16)7-15/h3-6,9,20H,2,7-8H2,1H3,(H,17,22)
InChIKey
YMPFNLPTWGCNAY-UHFFFAOYSA-N
Compound name
ethyl 3-(2,3-dibromopropyl)-4-hydroxy-2-sulfanylidene-1H-quinazoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.92484 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.93212 154.3
[M+Na]+ 472.91406 163.3
[M-H]- 448.91756 157.1
[M+NH4]+ 467.95866 168.4
[M+K]+ 488.88800 146.7
[M+H-H2O]+ 432.92210 163.2
[M+HCOO]- 494.92304 158.6
[M+CH3COO]- 508.93869 219.3
[M+Na-2H]- 470.89951 158.8
[M]+ 449.92429 189.2
[M]- 449.92539 189.2
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.