CID 9797402

N-[1-(3-chlorophenyl)cyclobutyl]-n''-cyano-n'-(3-pyridinyl)guanidine

Structural Information

Molecular Formula
C17H16ClN5
SMILES
C1CC(C1)(C2=CC(=CC=C2)Cl)N=C(NC#N)NC3=CN=CC=C3
InChI
InChI=1S/C17H16ClN5/c18-14-5-1-4-13(10-14)17(7-3-8-17)23-16(21-12-19)22-15-6-2-9-20-11-15/h1-2,4-6,9-11H,3,7-8H2,(H2,21,22,23)
InChIKey
UNKNNJPCQUDLMW-UHFFFAOYSA-N
Compound name
2-[1-(3-chlorophenyl)cyclobutyl]-1-cyano-3-pyridin-3-ylguanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

13
Patents

325.10944 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11672 177.8
[M+Na]+ 348.09866 184.3
[M-H]- 324.10216 183.8
[M+NH4]+ 343.14326 184.8
[M+K]+ 364.07260 181.1
[M+H-H2O]+ 308.10670 157.0
[M+HCOO]- 370.10764 193.3
[M+CH3COO]- 384.12329 223.6
[M+Na-2H]- 346.08411 182.5
[M]+ 325.10889 178.9
[M]- 325.10999 178.9
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

patents stripe