CID 5283028

Traumatic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

C(CCCCC(=O)O)CCC/C=C/C(=O)O

InChI

InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

InChIKey

MAZWDMBCPDUFDJ-VQHVLOKHSA-N

Compound name

(E)-dodec-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 15
References: 3385
Patents: 228.13615 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.143426	155.7
[M+Na]+	251.125368	160.0
[M-H]-	227.128874	152.2
[M+NH4]+	246.169973	172.2
[M+K]+	267.099308	157.4
[M+H-H2O]+	211.133410	150.3
[M+HCOO]-	273.134351	174.1
[M+CH3COO]-	287.150001	186.3
[M+Na-2H]-	249.110816	156.1
[M]+	228.13560142	157.7
[M]-	228.13669858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe