CID 52008

Nsc 196189

Structural Information

Molecular Formula
C13H21ClN3O
SMILES
C[N+](C)(C)CCCNC(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H20ClN3O/c1-17(2,3)10-4-9-15-13(18)16-12-7-5-11(14)6-8-12/h5-8H,4,9-10H2,1-3H3,(H-,15,16,18)/p+1
InChIKey
AQWIIOQXTFGOOP-UHFFFAOYSA-O
Compound name
3-[(4-chlorophenyl)carbamoylamino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.13733 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14461 161.2
[M+Na]+ 293.12655 166.6
[M-H]- 269.13005 165.9
[M+NH4]+ 288.17115 178.4
[M+K]+ 309.10049 157.7
[M+H-H2O]+ 253.13459 158.0
[M+HCOO]- 315.13553 181.8
[M+CH3COO]- 329.15118 199.5
[M+Na-2H]- 291.11200 169.2
[M]+ 270.13678 162.3
[M]- 270.13788 162.3
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.