CID 147911

125880-76-4

Structural Information

Molecular Formula
C18H20N6O6
SMILES
C1=CC(=C(C=C1C(=N)N)[N+](=O)[O-])OCCCCOC2=C(C=C(C=C2)C(=N)N)[N+](=O)[O-]
InChI
InChI=1S/C18H20N6O6/c19-17(20)11-3-5-15(13(9-11)23(25)26)29-7-1-2-8-30-16-6-4-12(18(21)22)10-14(16)24(27)28/h3-6,9-10H,1-2,7-8H2,(H3,19,20)(H3,21,22)
InChIKey
OBQWWXNDQGRMTM-UHFFFAOYSA-N
Compound name
4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

416.14444 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15172 188.7
[M+Na]+ 439.13366 188.7
[M-H]- 415.13716 193.4
[M+NH4]+ 434.17826 225.0
[M+K]+ 455.10760 178.0
[M+H-H2O]+ 399.14170 187.0
[M+HCOO]- 461.14264 213.5
[M+CH3COO]- 475.15829 223.5
[M+Na-2H]- 437.11911 193.3
[M]+ 416.14389 182.7
[M]- 416.14499 182.7
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.