CID 5387840

Nsc628188

Structural Information

Molecular Formula
C25H23N5O4
SMILES
CC1=C(C2=CC=CC=C2N1C)CC/C(=N/NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])/C4=CC=CC=C4
InChI
InChI=1S/C25H23N5O4/c1-17-20(21-10-6-7-11-24(21)28(17)2)13-15-22(18-8-4-3-5-9-18)26-27-23-14-12-19(29(31)32)16-25(23)30(33)34/h3-12,14,16,27H,13,15H2,1-2H3/b26-22-
InChIKey
SLLUMHGCNASMKN-ROMGYVFFSA-N
Compound name
N-[(Z)-[3-(1,2-dimethylindol-3-yl)-1-phenylpropylidene]amino]-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.17502 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.18230 209.6
[M+Na]+ 480.16424 211.7
[M-H]- 456.16774 219.7
[M+NH4]+ 475.20884 216.3
[M+K]+ 496.13818 198.6
[M+H-H2O]+ 440.17228 206.4
[M+HCOO]- 502.17322 234.5
[M+CH3COO]- 516.18887 230.5
[M+Na-2H]- 478.14969 216.0
[M]+ 457.17447 208.3
[M]- 457.17557 208.3
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.