CID 214097

3-(10,10-dimethyl-9(10h)-anthrylidene)-8-methyltropanium methyl sulfate

Structural Information

Molecular Formula
C25H30N
SMILES
CC1(C2=CC=CC=C2C(=C3CC4CCC(C3)[N+]4(C)C)C5=CC=CC=C51)C
InChI
InChI=1S/C25H30N/c1-25(2)22-11-7-5-9-20(22)24(21-10-6-8-12-23(21)25)17-15-18-13-14-19(16-17)26(18,3)4/h5-12,18-19H,13-16H2,1-4H3/q+1
InChIKey
LZPXBXLVGBKSPN-UHFFFAOYSA-N
Compound name
3-(10,10-dimethylanthracen-9-ylidene)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.23782 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24510 188.7
[M+Na]+ 367.22704 196.2
[M-H]- 343.23054 194.5
[M+NH4]+ 362.27164 209.8
[M+K]+ 383.20098 182.0
[M+H-H2O]+ 327.23508 180.9
[M+HCOO]- 389.23602 199.7
[M+CH3COO]- 403.25167 197.5
[M+Na-2H]- 365.21249 191.9
[M]+ 344.23727 183.2
[M]- 344.23837 183.2
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.