CID 71618507

Pv-1019

Structural Information

Molecular Formula
C18H18N8O3
SMILES
C/C(=N\NN=C(N)N)/C1=CC=C(C=C1)NC(=O)C2=CC3=C(N2)C(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H18N8O3/c1-10(23-25-24-18(19)20)11-5-7-13(8-6-11)21-17(27)14-9-12-3-2-4-15(26(28)29)16(12)22-14/h2-9,22,25H,1H3,(H,21,27)(H4,19,20,24)/b23-10+
InChIKey
JPTDXDRGXKLHMC-AUEPDCJTSA-N
Compound name
N-[4-[(E)-N-[2-(diaminomethylidene)hydrazinyl]-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.15018 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.157456 179.6
[M+Na]+ 417.139398 181.7
[M-H]- 393.142904 186.8
[M+NH4]+ 412.184003 188.8
[M+K]+ 433.113338 174.9
[M+H-H2O]+ 377.147440 173.7
[M+HCOO]- 439.148381 207.8
[M+CH3COO]- 453.164031 230.4
[M+Na-2H]- 415.124846 186.9
[M]+ 394.14963142 174.3
[M]- 394.15072858 174.3
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.