CID 44604163

4-methoxy-2-(1h-pyrazol-1-yl)benzonitrile

Structural Information

Molecular Formula
C11H9N3O
SMILES
COC1=CC(=C(C=C1)C#N)N2C=CC=N2
InChI
InChI=1S/C11H9N3O/c1-15-10-4-3-9(8-12)11(7-10)14-6-2-5-13-14/h2-7H,1H3
InChIKey
QRRHHEJIOSTXJQ-UHFFFAOYSA-N
Compound name
4-methoxy-2-pyrazol-1-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

199.07455 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.08183 141.1
[M+Na]+ 222.06377 152.4
[M-H]- 198.06727 144.0
[M+NH4]+ 217.10837 157.3
[M+K]+ 238.03771 148.1
[M+H-H2O]+ 182.07181 125.9
[M+HCOO]- 244.07275 160.8
[M+CH3COO]- 258.08840 153.0
[M+Na-2H]- 220.04922 146.2
[M]+ 199.07400 137.4
[M]- 199.07510 137.4
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

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