CID 198121

Ciba 37059ba

Structural Information

Molecular Formula
C12H15NO
SMILES
CCNCC1=C2C=C(C=CC2=C1)OC
InChI
InChI=1S/C12H15NO/c1-3-13-8-10-6-9-4-5-11(14-2)7-12(9)10/h4-7,13H,3,8H2,1-2H3
InChIKey
CUTJMGMDBIVMAO-UHFFFAOYSA-N
Compound name
N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.11537 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.12265 139.0
[M+Na]+ 212.10459 147.6
[M-H]- 188.10809 144.3
[M+NH4]+ 207.14919 153.8
[M+K]+ 228.07853 147.9
[M+H-H2O]+ 172.11263 127.8
[M+HCOO]- 234.11357 164.6
[M+CH3COO]- 248.12922 191.7
[M+Na-2H]- 210.09004 147.6
[M]+ 189.11482 152.6
[M]- 189.11592 152.6
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