CID 377511

Nsc658997

Structural Information

Molecular Formula
C17H16N6O4
SMILES
C1CN2CC(=NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])CN1C4=CC=CC=C42
InChI
InChI=1S/C17H16N6O4/c24-22(25)13-5-6-14(17(9-13)23(26)27)19-18-12-10-20-7-8-21(11-12)16-4-2-1-3-15(16)20/h1-6,9,19H,7-8,10-11H2
InChIKey
WOOWYQDBGKSNNC-UHFFFAOYSA-N
Compound name
N-(1,8-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-10-ylideneamino)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1233 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13058 192.6
[M+Na]+ 391.11252 197.8
[M-H]- 367.11602 197.6
[M+NH4]+ 386.15712 204.0
[M+K]+ 407.08646 192.0
[M+H-H2O]+ 351.12056 193.6
[M+HCOO]- 413.12150 206.5
[M+CH3COO]- 427.13715 222.0
[M+Na-2H]- 389.09797 204.8
[M]+ 368.12275 189.0
[M]- 368.12385 189.0
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.