CID 57356110

Ns00092214

Structural Information

Molecular Formula
C18H19N4O2
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=NNC3=CC=CC=C3[N+](=O)[O-])C)C
InChI
InChI=1S/C18H18N4O2/c1-18(2)13-8-4-6-10-15(13)21(3)17(18)12-19-20-14-9-5-7-11-16(14)22(23)24/h4-12H,1-3H3/p+1
InChIKey
ATBJOCJSPIIPIF-UHFFFAOYSA-O
Compound name
2-nitro-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.1508 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.158076 175.8
[M+Na]+ 346.140018 182.9
[M-H]- 322.143524 184.1
[M+NH4]+ 341.184623 192.1
[M+K]+ 362.113958 168.9
[M+H-H2O]+ 306.148060 174.1
[M+HCOO]- 368.149001 201.7
[M+CH3COO]- 382.164651 203.8
[M+Na-2H]- 344.125466 185.9
[M]+ 323.15025142 175.0
[M]- 323.15134858 175.0
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.