CID 42597348

145193-96-0

Structural Information

Molecular Formula
C16H18N
SMILES
CCCC[N+]1=C(C2=CC=CC3=C2C1=CC=C3)C
InChI
InChI=1S/C16H18N/c1-3-4-11-17-12(2)14-9-5-7-13-8-6-10-15(17)16(13)14/h5-10H,3-4,11H2,1-2H3/q+1
InChIKey
REWNPMUUSQLHDJ-UHFFFAOYSA-N
Compound name
1-butyl-2-methylbenzo[cd]indol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.14392 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.15120 154.5
[M+Na]+ 247.13314 164.3
[M-H]- 223.13664 158.6
[M+NH4]+ 242.17774 176.1
[M+K]+ 263.10708 153.8
[M+H-H2O]+ 207.14118 150.4
[M+HCOO]- 269.14212 175.7
[M+CH3COO]- 283.15777 188.2
[M+Na-2H]- 245.11859 162.8
[M]+ 224.14337 157.5
[M]- 224.14447 157.5
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

patents stripe