CID 6481609

3-[2-(benzotriazol-1-ylmethyl)-5-nitro-benzimidazol-1-yl]-n,n-diethyl-propan-1-amine

Structural Information

Molecular Formula
C21H25N7O2
SMILES
CCN(CC)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C21H25N7O2/c1-3-25(4-2)12-7-13-26-19-11-10-16(28(29)30)14-18(19)22-21(26)15-27-20-9-6-5-8-17(20)23-24-27/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3
InChIKey
IYZZDPXMRYPAPS-UHFFFAOYSA-N
Compound name
3-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.20697 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.21425 196.9
[M+Na]+ 430.19619 204.4
[M-H]- 406.19969 201.8
[M+NH4]+ 425.24079 205.8
[M+K]+ 446.17013 194.9
[M+H-H2O]+ 390.20423 189.4
[M+HCOO]- 452.20517 218.0
[M+CH3COO]- 466.22082 225.3
[M+Na-2H]- 428.18164 203.1
[M]+ 407.20642 202.5
[M]- 407.20752 202.5
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.