CID 213380

26310-11-2

Structural Information

Molecular Formula
C13H14BrNO4
SMILES
C#CCOCC(COC1=CC=C(C=C1)Br)OC(=O)N
InChI
InChI=1S/C13H14BrNO4/c1-2-7-17-8-12(19-13(15)16)9-18-11-5-3-10(14)4-6-11/h1,3-6,12H,7-9H2,(H2,15,16)
InChIKey
XMHLLHQSWQUNTQ-UHFFFAOYSA-N
Compound name
[1-(4-bromophenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.01062 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.01790 163.3
[M+Na]+ 349.99984 174.0
[M-H]- 326.00334 165.5
[M+NH4]+ 345.04444 178.1
[M+K]+ 365.97378 162.7
[M+H-H2O]+ 310.00788 155.4
[M+HCOO]- 372.00882 180.1
[M+CH3COO]- 386.02447 210.0
[M+Na-2H]- 347.98529 165.6
[M]+ 327.01007 177.0
[M]- 327.01117 177.0
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.