CID 100849

58795-54-3

Structural Information

Molecular Formula
C17H27N4O5
SMILES
C[N+](CCCNC=O)(CCCNC=O)CC1=CC(=C(C=C1)OC)[N+](=O)[O-]
InChI
InChI=1S/C17H26N4O5/c1-21(9-3-7-18-13-22,10-4-8-19-14-23)12-15-5-6-17(26-2)16(11-15)20(24)25/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H-,18,19,22,23)/p+1
InChIKey
HHRQBLOWGUMNDG-UHFFFAOYSA-O
Compound name
bis(3-formamidopropyl)-[(4-methoxy-3-nitrophenyl)methyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

367.19815 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.20543 183.5
[M+Na]+ 390.18737 185.8
[M-H]- 366.19087 187.5
[M+NH4]+ 385.23197 223.4
[M+K]+ 406.16131 174.2
[M+H-H2O]+ 350.19541 182.1
[M+HCOO]- 412.19635 242.7
[M+CH3COO]- 426.21200 213.8
[M+Na-2H]- 388.17282 193.1
[M]+ 367.19760 185.4
[M]- 367.19870 185.4
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

patents stripe