CID 9571222

Nsc370582

Structural Information

Molecular Formula
C17H13BrN6O
SMILES
COC1=CC=C(C=C1)/C=N/NC2=NC3=C(C4=C(N3)C=CC(=C4)Br)N=N2
InChI
InChI=1S/C17H13BrN6O/c1-25-12-5-2-10(3-6-12)9-19-23-17-21-16-15(22-24-17)13-8-11(18)4-7-14(13)20-16/h2-9H,1H3,(H2,20,21,23,24)/b19-9+
InChIKey
AMGMRHPKALDYAV-DJKKODMXSA-N
Compound name
8-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.03342 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.04070 178.9
[M+Na]+ 419.02264 191.8
[M-H]- 395.02614 185.7
[M+NH4]+ 414.06724 192.0
[M+K]+ 434.99658 177.8
[M+H-H2O]+ 379.03068 174.9
[M+HCOO]- 441.03162 198.6
[M+CH3COO]- 455.04727 191.0
[M+Na-2H]- 417.00809 188.7
[M]+ 396.03287 199.8
[M]- 396.03397 199.8
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.