CID 67170882

(s)-4-(1-(2-aminopropyl)-1h-pyrazol-3-yl)-2-chlorobenzonitrile

Structural Information

Molecular Formula
C13H13ClN4
SMILES
C[C@@H](CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)N
InChI
InChI=1S/C13H13ClN4/c1-9(16)8-18-5-4-13(17-18)10-2-3-11(7-15)12(14)6-10/h2-6,9H,8,16H2,1H3/t9-/m0/s1
InChIKey
MQWGPHFTKXGETE-VIFPVBQESA-N
Compound name
4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

260.0829 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09018 160.7
[M+Na]+ 283.07212 171.6
[M-H]- 259.07562 163.0
[M+NH4]+ 278.11672 175.0
[M+K]+ 299.04606 165.0
[M+H-H2O]+ 243.08016 145.7
[M+HCOO]- 305.08110 174.7
[M+CH3COO]- 319.09675 208.2
[M+Na-2H]- 281.05757 161.7
[M]+ 260.08235 156.3
[M]- 260.08345 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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