4045-44-7 (C10H16)

Structural Information

Molecular Formula

C₁₀H₁₆

SMILES

CC1C(=C(C(=C1C)C)C)C

InChI

InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3

InChIKey

WQIQNKQYEUMPBM-UHFFFAOYSA-N

Compound name

1,2,3,4,5-pentamethylcyclopenta-1,3-diene

Related CIDs

2D Structure

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]+	137.132476	126.8
[M+Na]+	159.114418	137.6
[M-H]-	135.117924	131.7
[M+NH4]+	154.159023	151.9
[M+K]+	175.088358	135.8
[M+H-H2O]+	119.122460	122.9
[M+HCOO]-	181.123401	151.8
[M+CH3COO]-	195.139051	179.2
[M+Na-2H]-	157.099866	129.8
[M]+	136.12465142	129.3
[M]-	136.12574858	129.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

137.132476

126.8

[M+Na]+

159.114418

137.6

[M-H]-

135.117924

131.7

[M+NH4]+

154.159023

151.9

[M+K]+

175.088358

135.8

[M+H-H2O]+

119.122460

122.9

[M+HCOO]-

181.123401

151.8

[M+CH3COO]-

195.139051

179.2

[M+Na-2H]-

157.099866

129.8

[M]+

136.12465142

129.3

[M]-

136.12574858

129.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4045-44-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe