CID 374046

Nsc651242

Structural Information

Molecular Formula
C27H22N6O3
SMILES
C1C(N(N=C1C2=CC=C(C=C2)NCC3=NC4=CC=CC=C4N3)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=CO6
InChI
InChI=1S/C27H22N6O3/c34-33(35)21-13-11-20(12-14-21)32-25(26-6-3-15-36-26)16-24(31-32)18-7-9-19(10-8-18)28-17-27-29-22-4-1-2-5-23(22)30-27/h1-15,25,28H,16-17H2,(H,29,30)
InChIKey
RROAABDFHLYJJV-UHFFFAOYSA-N
Compound name
N-(1H-benzimidazol-2-ylmethyl)-4-[3-(furan-2-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.17532 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.18260 203.7
[M+Na]+ 501.16454 208.1
[M-H]- 477.16804 216.7
[M+NH4]+ 496.20914 207.7
[M+K]+ 517.13848 197.9
[M+H-H2O]+ 461.17258 196.3
[M+HCOO]- 523.17352 223.1
[M+CH3COO]- 537.18917 229.5
[M+Na-2H]- 499.14999 205.9
[M]+ 478.17477 202.3
[M]- 478.17587 202.3
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.