CID 375423

Nsc655143

Structural Information

Molecular Formula
C12H9N7O
SMILES
CC1=NC2=NN=NN2C3=C1C(=O)NC4=CC=CC=C4N3
InChI
InChI=1S/C12H9N7O/c1-6-9-10(19-12(13-6)16-17-18-19)14-7-4-2-3-5-8(7)15-11(9)20/h2-5,14H,1H3,(H,15,20)
InChIKey
UAPMVTFZJRVSBC-UHFFFAOYSA-N
Compound name
12-methyl-2,9,13,15,16,17,18-heptazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14,16-heptaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.08685 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09413 164.7
[M+Na]+ 290.07607 178.2
[M-H]- 266.07957 163.1
[M+NH4]+ 285.12067 175.3
[M+K]+ 306.05001 173.4
[M+H-H2O]+ 250.08411 152.8
[M+HCOO]- 312.08505 176.4
[M+CH3COO]- 326.10070 174.2
[M+Na-2H]- 288.06152 172.1
[M]+ 267.08630 162.5
[M]- 267.08740 162.5
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.