CID 3042132

Furo(3,4-e)-as-triazine, 5,7-dihydro-3-(m-nitrophenyl)-5,5,7,7-tetramethyl-, 4-oxide

Structural Information

Molecular Formula
C15H16N4O4
SMILES
CC1(C2=C(C(O1)(C)C)[N+](=C(N=N2)C3=CC=C(C=C3)[N+](=O)[O-])[O-])C
InChI
InChI=1S/C15H16N4O4/c1-14(2)11-12(15(3,4)23-14)18(20)13(17-16-11)9-5-7-10(8-6-9)19(21)22/h5-8H,1-4H3
InChIKey
JOMHSNDVIFCDRB-UHFFFAOYSA-N
Compound name
5,5,7,7-tetramethyl-3-(4-nitrophenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

316.11716 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12444 171.4
[M+Na]+ 339.10638 180.4
[M-H]- 315.10988 176.0
[M+NH4]+ 334.15098 185.2
[M+K]+ 355.08032 169.3
[M+H-H2O]+ 299.11442 172.1
[M+HCOO]- 361.11536 189.2
[M+CH3COO]- 375.13101 193.3
[M+Na-2H]- 337.09183 182.0
[M]+ 316.11661 170.7
[M]- 316.11771 170.7
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