CID 5271577

Dimethyl (e)-2-bromobut-2-enedioate

Structural Information

Molecular Formula
C6H7BrO4
SMILES
COC(=O)/C=C(\C(=O)OC)/Br
InChI
InChI=1S/C6H7BrO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3+
InChIKey
YFHHDQFGPGNXRZ-ONEGZZNKSA-N
Compound name
dimethyl (E)-2-bromobut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

221.95277 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.96005 136.3
[M+Na]+ 244.94199 147.1
[M-H]- 220.94549 139.5
[M+NH4]+ 239.98659 158.0
[M+K]+ 260.91593 138.4
[M+H-H2O]+ 204.95003 136.8
[M+HCOO]- 266.95097 156.2
[M+CH3COO]- 280.96662 183.5
[M+Na-2H]- 242.92744 141.0
[M]+ 221.95222 157.2
[M]- 221.95332 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe