CID 353842

Nsc603100

Structural Information

Molecular Formula
C16H14N8O4
SMILES
C1=CC2C3C(C1C4C2C(=O)N(C4=O)CN=[N+]=[N-])C5C3C(=O)N(C5=O)CN=[N+]=[N-]
InChI
InChI=1S/C16H14N8O4/c17-21-19-3-23-13(25)9-5-1-2-6(10(9)14(23)26)8-7(5)11-12(8)16(28)24(15(11)27)4-20-22-18/h1-2,5-12H,3-4H2
InChIKey
SXTJRJDSPIUAOH-UHFFFAOYSA-N
Compound name
5,12-bis(azidomethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1138 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12108 177.9
[M+Na]+ 405.10302 177.4
[M-H]- 381.10652 182.1
[M+NH4]+ 400.14762 187.8
[M+K]+ 421.07696 170.3
[M+H-H2O]+ 365.11106 171.4
[M+HCOO]- 427.11200 195.5
[M+CH3COO]- 441.12765 234.2
[M+Na-2H]- 403.08847 188.2
[M]+ 382.11325 183.1
[M]- 382.11435 183.1
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.