CID 17753774

Schembl1034800

Structural Information

Molecular Formula
C8H11N
SMILES
CC1=CC=CC(=C)[C@H]1N
InChI
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/t8-/m1/s1
InChIKey
RFDXLWZZNPOBLL-MRVPVSSYSA-N
Compound name
(1S)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

121.08915 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.096426 123.3
[M+Na]+ 144.078368 131.5
[M-H]- 120.081874 127.0
[M+NH4]+ 139.122973 145.7
[M+K]+ 160.052308 129.2
[M+H-H2O]+ 104.086410 118.4
[M+HCOO]- 166.087351 147.4
[M+CH3COO]- 180.103001 174.1
[M+Na-2H]- 142.063816 129.1
[M]+ 121.08860142 119.8
[M]- 121.08969858 119.8
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