CID 170917486

2-{4-chloro-2-methyl-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetonitrile

Structural Information

Molecular Formula
C9H7ClN4
SMILES
CC1=NC2=C(C=CN2CC#N)C(=N1)Cl
InChI
InChI=1S/C9H7ClN4/c1-6-12-8(10)7-2-4-14(5-3-11)9(7)13-6/h2,4H,5H2,1H3
InChIKey
RPLDRQINGDUWPV-UHFFFAOYSA-N
Compound name
2-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.03592 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04320 140.3
[M+Na]+ 229.02514 154.6
[M-H]- 205.02864 140.2
[M+NH4]+ 224.06974 157.2
[M+K]+ 244.99908 148.5
[M+H-H2O]+ 189.03318 125.8
[M+HCOO]- 251.03412 154.6
[M+CH3COO]- 265.04977 152.3
[M+Na-2H]- 227.01059 146.4
[M]+ 206.03537 139.5
[M]- 206.03647 139.5
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.