CID 453393

1-(indolyl-2-carbonyl)-4-(3-nitro-2-pyridyl)piperazine

Structural Information

Molecular Formula
C18H17N5O3
SMILES
C1CN(CCN1C2=C(C=CC=N2)[N+](=O)[O-])C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C18H17N5O3/c24-18(15-12-13-4-1-2-5-14(13)20-15)22-10-8-21(9-11-22)17-16(23(25)26)6-3-7-19-17/h1-7,12,20H,8-11H2
InChIKey
YXYKBRQEMISPHS-UHFFFAOYSA-N
Compound name
1H-indol-2-yl-[4-(3-nitropyridin-2-yl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.13315 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.14043 178.7
[M+Na]+ 374.12237 183.5
[M-H]- 350.12587 182.8
[M+NH4]+ 369.16697 186.2
[M+K]+ 390.09631 173.3
[M+H-H2O]+ 334.13041 171.5
[M+HCOO]- 396.13135 193.9
[M+CH3COO]- 410.14700 203.3
[M+Na-2H]- 372.10782 184.0
[M]+ 351.13260 172.8
[M]- 351.13370 172.8
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.