CID 5468311

Nsc668364

Structural Information

Molecular Formula
C15H24BrNO4
SMILES
CC(C)(C)OC(=O)C1/C(=C/CBr)/CN1C(=O)OC(C)(C)C
InChI
InChI=1S/C15H24BrNO4/c1-14(2,3)20-12(18)11-10(7-8-16)9-17(11)13(19)21-15(4,5)6/h7,11H,8-9H2,1-6H3/b10-7+
InChIKey
JVMSWEZBQYWDKL-JXMROGBWSA-N
Compound name
ditert-butyl (3E)-3-(2-bromoethylidene)azetidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.08887 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09615 173.2
[M+Na]+ 384.07809 180.8
[M-H]- 360.08159 177.4
[M+NH4]+ 379.12269 183.0
[M+K]+ 400.05203 174.0
[M+H-H2O]+ 344.08613 168.0
[M+HCOO]- 406.08707 185.5
[M+CH3COO]- 420.10272 211.9
[M+Na-2H]- 382.06354 175.0
[M]+ 361.08832 202.3
[M]- 361.08942 202.3
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.