CID 9577909

Einecs 281-577-8

Structural Information

Molecular Formula
C20H23N4O3
SMILES
CC1(C2=C(C=CC(=C2)[N+](=O)[O-])[N+](=C1/C=N/NCC3=CC=C(C=C3)OC)C)C
InChI
InChI=1S/C20H22N4O3/c1-20(2)17-11-15(24(25)26)7-10-18(17)23(3)19(20)13-22-21-12-14-5-8-16(27-4)9-6-14/h5-11,13H,12H2,1-4H3/p+1
InChIKey
NCJWUGNWPHPCEU-UHFFFAOYSA-O
Compound name
1-(4-methoxyphenyl)-N-[(E)-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.177 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18428 188.3
[M+Na]+ 390.16622 195.0
[M-H]- 366.16972 196.6
[M+NH4]+ 385.21082 203.0
[M+K]+ 406.14016 181.3
[M+H-H2O]+ 350.17426 186.4
[M+HCOO]- 412.17520 213.5
[M+CH3COO]- 426.19085 212.9
[M+Na-2H]- 388.15167 197.1
[M]+ 367.17645 189.8
[M]- 367.17755 189.8
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.