CID 3089902

Sivifene

Structural Information

Molecular Formula
C19H14N4O6
SMILES
C1=CC(=CC=C1C(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C3=CC=C(C=C3)O)O
InChI
InChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H
InChIKey
YOQPCWIXYUNEET-UHFFFAOYSA-N
Compound name
4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

3241
Patents

394.09134 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.09862 185.0
[M+Na]+ 417.08056 186.6
[M-H]- 393.08406 192.8
[M+NH4]+ 412.12516 191.4
[M+K]+ 433.05450 174.8
[M+H-H2O]+ 377.08860 183.1
[M+HCOO]- 439.08954 209.3
[M+CH3COO]- 453.10519 211.5
[M+Na-2H]- 415.06601 192.6
[M]+ 394.09079 179.8
[M]- 394.09189 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe