CID 18888

3414-72-0

Structural Information

Molecular Formula
C20H22N4O2
SMILES
C1CN(CCN1CC2=CC=CC=C2)CC3=CNC4=C3C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H22N4O2/c25-24(26)18-6-7-20-19(12-18)17(13-21-20)15-23-10-8-22(9-11-23)14-16-4-2-1-3-5-16/h1-7,12-13,21H,8-11,14-15H2
InChIKey
PKVAMSCYQLIVLR-UHFFFAOYSA-N
Compound name
3-[(4-benzylpiperazin-1-yl)methyl]-5-nitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1743 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18158 181.9
[M+Na]+ 373.16352 186.1
[M-H]- 349.16702 186.7
[M+NH4]+ 368.20812 191.1
[M+K]+ 389.13746 175.1
[M+H-H2O]+ 333.17156 174.9
[M+HCOO]- 395.17250 198.4
[M+CH3COO]- 409.18815 204.9
[M+Na-2H]- 371.14897 186.7
[M]+ 350.17375 176.3
[M]- 350.17485 176.3
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.