CID 3050772

Brn 0700900

Structural Information

Molecular Formula
C16H19ClN6
SMILES
CC(C)(C)N=C(NC#N)NC1=CC(=NN1C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H19ClN6/c1-16(2,3)21-15(19-10-18)20-14-9-13(22-23(14)4)11-5-7-12(17)8-6-11/h5-9H,1-4H3,(H2,19,20,21)
InChIKey
LOFXPYOOFLJZMD-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-[5-(4-chlorophenyl)-2-methylpyrazol-3-yl]-3-cyanoguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.136 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14328 186.7
[M+Na]+ 353.12522 195.3
[M-H]- 329.12872 190.3
[M+NH4]+ 348.16982 198.6
[M+K]+ 369.09916 189.8
[M+H-H2O]+ 313.13326 170.6
[M+HCOO]- 375.13420 201.8
[M+CH3COO]- 389.14985 225.2
[M+Na-2H]- 351.11067 188.3
[M]+ 330.13545 182.8
[M]- 330.13655 182.8
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

No patent data available for this compound.