CID 135508816

3-methyl-1-phenyl-5-(propylcarbamoylamino)pyrazole-4-diazonium

Structural Information

Molecular Formula
C14H16N6O
SMILES
CCCNC(=O)/N=C/1\C(=[N+]=[N-])C(=NN1C2=CC=CC=C2)C
InChI
InChI=1S/C14H16N6O/c1-3-9-16-14(21)17-13-12(18-15)10(2)19-20(13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,16,21)/b17-13+
InChIKey
RBRIBZMUIQLHLO-GHRIWEEISA-N
Compound name
(1E)-1-(4-diazo-5-methyl-2-phenylpyrazol-3-ylidene)-3-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.13855 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14583 165.5
[M+Na]+ 307.12777 171.4
[M-H]- 283.13127 172.5
[M+NH4]+ 302.17237 180.1
[M+K]+ 323.10171 163.1
[M+H-H2O]+ 267.13581 159.9
[M+HCOO]- 329.13675 193.9
[M+CH3COO]- 343.15240 204.8
[M+Na-2H]- 305.11322 172.0
[M]+ 284.13800 162.1
[M]- 284.13910 162.1
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

No patent data available for this compound.