CID 3039737

51169-81-4

Structural Information

Molecular Formula
C12H18ClN5
SMILES
CC(C)(CC1=CC=C(C=C1)Cl)N(C(=N)N)C(=N)N
InChI
InChI=1S/C12H18ClN5/c1-12(2,18(10(14)15)11(16)17)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H3,14,15)(H3,16,17)
InChIKey
KXWPTTQYMHDCTA-UHFFFAOYSA-N
Compound name
1-carbamimidoyl-1-[1-(4-chlorophenyl)-2-methylpropan-2-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.12506 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13234 165.0
[M+Na]+ 290.11428 169.4
[M-H]- 266.11778 169.0
[M+NH4]+ 285.15888 180.9
[M+K]+ 306.08822 166.1
[M+H-H2O]+ 250.12232 158.7
[M+HCOO]- 312.12326 185.2
[M+CH3COO]- 326.13891 211.9
[M+Na-2H]- 288.09973 167.0
[M]+ 267.12451 160.8
[M]- 267.12561 160.8
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

No patent data available for this compound.