CID 3087650

1h-isoindole-1,3(2h)-dione, 2-((1-((diethylamino)methyl)-1h-benzimidazol-2-yl)methyl)-5-nitro-

Structural Information

Molecular Formula
C21H21N5O4
SMILES
CCN(CC)CN1C2=CC=CC=C2N=C1CN3C(=O)C4=C(C3=O)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H21N5O4/c1-3-23(4-2)13-25-18-8-6-5-7-17(18)22-19(25)12-24-20(27)15-10-9-14(26(29)30)11-16(15)21(24)28/h5-11H,3-4,12-13H2,1-2H3
InChIKey
PCXDCRSZNVOVOB-UHFFFAOYSA-N
Compound name
2-[[1-(diethylaminomethyl)benzimidazol-2-yl]methyl]-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.15936 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16664 196.8
[M+Na]+ 430.14858 204.3
[M-H]- 406.15208 204.2
[M+NH4]+ 425.19318 208.4
[M+K]+ 446.12252 195.7
[M+H-H2O]+ 390.15662 191.4
[M+HCOO]- 452.15756 218.5
[M+CH3COO]- 466.17321 225.3
[M+Na-2H]- 428.13403 200.0
[M]+ 407.15881 201.1
[M]- 407.15991 201.1
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.