CID 135867706

Pmb-4

Structural Information

Molecular Formula
C17H22N4O2
SMILES
C1=C[N+](=CC=C1/C=N/O)CCCCC[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C17H20N4O2/c22-18-14-16-4-10-20(11-5-16)8-2-1-3-9-21-12-6-17(7-13-21)15-19-23/h4-7,10-15H,1-3,8-9H2/p+2
InChIKey
RKIJZSCUKNSLSU-UHFFFAOYSA-P
Compound name
(NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

314.1743 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.181576 177.0
[M+Na]+ 337.163518 182.2
[M-H]- 313.167024 181.0
[M+NH4]+ 332.208123 187.3
[M+K]+ 353.137458 166.1
[M+H-H2O]+ 297.171560 171.9
[M+HCOO]- 359.172501 199.4
[M+CH3COO]- 373.188151 196.3
[M+Na-2H]- 335.148966 187.7
[M]+ 314.17375142 176.0
[M]- 314.17484858 176.0
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.