CID 131954715

1-nitro-2-methylamino-2-(3-(5-(2-dimethylaminomethyl)benzimidazolyloxy)propylamino)ethylene

Structural Information

Molecular Formula
C16H24N6O3
SMILES
CN/C(=C\[N+](=O)[O-])/NCCCOC1=CC2=C(C=C1)N=C(N2)CN(C)C
InChI
InChI=1S/C16H24N6O3/c1-17-15(11-22(23)24)18-7-4-8-25-12-5-6-13-14(9-12)20-16(19-13)10-21(2)3/h5-6,9,11,17-18H,4,7-8,10H2,1-3H3,(H,19,20)/b15-11+
InChIKey
BMVBRMCDYRYXRD-RVDMUPIBSA-N
Compound name
(E)-1-N'-[3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]oxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.19098 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.19826 177.4
[M+Na]+ 371.18020 180.7
[M-H]- 347.18370 179.3
[M+NH4]+ 366.22480 188.7
[M+K]+ 387.15414 173.7
[M+H-H2O]+ 331.18824 172.4
[M+HCOO]- 393.18918 201.5
[M+CH3COO]- 407.20483 215.2
[M+Na-2H]- 369.16565 184.1
[M]+ 348.19043 178.0
[M]- 348.19153 178.0
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.