CID 53421793

Ec 401-470-3

Structural Information

Molecular Formula
C20H17N7O2
SMILES
CCCCN1N=C(N=N1)C2=C(C(=C3C(=C2N)C(=O)C4=CC=CC=C4C3=O)N)C#N
InChI
InChI=1S/C20H17N7O2/c1-2-3-8-27-25-20(24-26-27)13-12(9-21)16(22)14-15(17(13)23)19(29)11-7-5-4-6-10(11)18(14)28/h4-7H,2-3,8,22-23H2,1H3
InChIKey
ZQWOXBXZVXFUED-UHFFFAOYSA-N
Compound name
1,4-diamino-3-(2-butyltetrazol-5-yl)-9,10-dioxoanthracene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.14438 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15166 196.4
[M+Na]+ 410.13360 208.2
[M-H]- 386.13710 197.3
[M+NH4]+ 405.17820 203.9
[M+K]+ 426.10754 199.0
[M+H-H2O]+ 370.14164 179.2
[M+HCOO]- 432.14258 209.3
[M+CH3COO]- 446.15823 203.0
[M+Na-2H]- 408.11905 196.0
[M]+ 387.14383 191.5
[M]- 387.14493 191.5
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.