CID 23728926

Resomelagon

Structural Information

Molecular Formula
C14H14N6O2
SMILES
C1=CC=C(C(=C1)N2C=CC=C2/C=C/C=N/N=C(N)N)[N+](=O)[O-]
InChI
InChI=1S/C14H14N6O2/c15-14(16)18-17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22/h1-10H,(H4,15,16,18)/b5-3+,17-9+
InChIKey
ZSDGHWLLLGYAJV-AHEHSYJASA-N
Compound name
2-[(E)-[(E)-3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]amino]guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

387
Patents

298.11783 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12511 164.3
[M+Na]+ 321.10705 168.7
[M-H]- 297.11055 171.6
[M+NH4]+ 316.15165 178.2
[M+K]+ 337.08099 161.1
[M+H-H2O]+ 281.11509 158.9
[M+HCOO]- 343.11603 194.4
[M+CH3COO]- 357.13168 207.7
[M+Na-2H]- 319.09250 170.1
[M]+ 298.11728 159.8
[M]- 298.11838 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe