CID 100957

5,7-dihydro-5,5,7,7-tetramethyl-3-(3-nitrophenyl)furo[3,4-e]-1,2,4-triazine

Structural Information

Molecular Formula
C15H16N4O3
SMILES
CC1(C2=C(C(O1)(C)C)N=NC(=N2)C3=CC(=CC=C3)[N+](=O)[O-])C
InChI
InChI=1S/C15H16N4O3/c1-14(2)11-12(15(3,4)22-14)17-18-13(16-11)9-6-5-7-10(8-9)19(20)21/h5-8H,1-4H3
InChIKey
HAPHGZZVMBJCOX-UHFFFAOYSA-N
Compound name
5,5,7,7-tetramethyl-3-(3-nitrophenyl)furo[3,4-e][1,2,4]triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

300.12225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.129526 165.1
[M+Na]+ 323.111468 175.3
[M-H]- 299.114974 170.8
[M+NH4]+ 318.156073 181.1
[M+K]+ 339.085408 168.8
[M+H-H2O]+ 283.119510 161.1
[M+HCOO]- 345.120451 184.6
[M+CH3COO]- 359.136101 198.5
[M+Na-2H]- 321.096916 174.3
[M]+ 300.12170142 167.0
[M]- 300.12279858 167.0
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