CID 6410705

3-(4-amidinophenyl)-5-((trans-4-carboxycyclohexyl)aminocarbonyl)pyridazine

Structural Information

Molecular Formula
C19H21N5O3
SMILES
C1CC(CCC1C(=O)O)NC(=O)C2=CC(=NN=C2)C3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C19H21N5O3/c20-17(21)12-3-1-11(2-4-12)16-9-14(10-22-24-16)18(25)23-15-7-5-13(6-8-15)19(26)27/h1-4,9-10,13,15H,5-8H2,(H3,20,21)(H,23,25)(H,26,27)
InChIKey
JKIQGKHMVXIMBR-UHFFFAOYSA-N
Compound name
4-[[6-(4-carbamimidoylphenyl)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

367.16443 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.17171 185.1
[M+Na]+ 390.15365 187.1
[M-H]- 366.15715 189.6
[M+NH4]+ 385.19825 191.6
[M+K]+ 406.12759 182.6
[M+H-H2O]+ 350.16169 174.4
[M+HCOO]- 412.16263 201.3
[M+CH3COO]- 426.17828 222.1
[M+Na-2H]- 388.13910 185.4
[M]+ 367.16388 176.8
[M]- 367.16498 176.8
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