CID 5386245

Nsc603842

Structural Information

Molecular Formula
C18H12ClN7
SMILES
C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)N4C(=CC(=N4)C5=CC=C(C=C5)Cl)N
InChI
InChI=1S/C18H12ClN7/c19-11-7-5-10(6-8-11)14-9-15(20)26(25-14)18-22-17-16(23-24-18)12-3-1-2-4-13(12)21-17/h1-9H,20H2,(H,21,22,24)
InChIKey
XGJYKFYVFKETBP-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

361.08426 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09154 181.9
[M+Na]+ 384.07348 196.2
[M-H]- 360.07698 186.4
[M+NH4]+ 379.11808 191.7
[M+K]+ 400.04742 185.9
[M+H-H2O]+ 344.08152 170.4
[M+HCOO]- 406.08246 195.8
[M+CH3COO]- 420.09811 192.0
[M+Na-2H]- 382.05893 186.4
[M]+ 361.08371 185.6
[M]- 361.08481 185.6
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

patents stripe