CID 9570243

1-(p-chlorophenyl)-5-isopropyl-5-methylbiguanide monoacetate

Structural Information

Molecular Formula
C12H18ClN5
SMILES
CC(C)N(C)/C(=N/C(=NC1=CC=C(C=C1)Cl)N)/N
InChI
InChI=1S/C12H18ClN5/c1-8(2)18(3)12(15)17-11(14)16-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17)
InChIKey
IYKZUFRAGXKUSP-UHFFFAOYSA-N
Compound name
2-[N'-(4-chlorophenyl)carbamimidoyl]-1-methyl-1-propan-2-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.12506 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13234 167.3
[M+Na]+ 290.11428 172.0
[M-H]- 266.11778 173.8
[M+NH4]+ 285.15888 184.5
[M+K]+ 306.08822 170.3
[M+H-H2O]+ 250.12232 159.8
[M+HCOO]- 312.12326 191.0
[M+CH3COO]- 326.13891 215.8
[M+Na-2H]- 288.09973 168.1
[M]+ 267.12451 166.5
[M]- 267.12561 166.5
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.