CID 6045269

307941-87-3

Structural Information

Molecular Formula
C10H15NO3
SMILES
C1CCCN(CC1)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C10H15NO3/c12-9(5-6-10(13)14)11-7-3-1-2-4-8-11/h5-6H,1-4,7-8H2,(H,13,14)/b6-5+
InChIKey
VLDDDKJJUYIUCP-AATRIKPKSA-N
Compound name
(E)-4-(azepan-1-yl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.1052 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.11248 138.7
[M+Na]+ 220.09442 140.8
[M-H]- 196.09792 139.7
[M+NH4]+ 215.13902 154.2
[M+K]+ 236.06836 143.9
[M+H-H2O]+ 180.10246 132.5
[M+HCOO]- 242.10340 154.6
[M+CH3COO]- 256.11905 181.2
[M+Na-2H]- 218.07987 140.6
[M]+ 197.10465 131.2
[M]- 197.10575 131.2
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.