CID 64989211

3-isocyanato-5-methylpyridine

Structural Information

Molecular Formula
C7H6N2O
SMILES
CC1=CC(=CN=C1)N=C=O
InChI
InChI=1S/C7H6N2O/c1-6-2-7(9-5-10)4-8-3-6/h2-4H,1H3
InChIKey
XYUUTKAAAWSUCU-UHFFFAOYSA-N
Compound name
3-isocyanato-5-methylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

134.04802 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.05530 122.9
[M+Na]+ 157.03724 132.4
[M-H]- 133.04074 127.1
[M+NH4]+ 152.08184 144.1
[M+K]+ 173.01118 131.1
[M+H-H2O]+ 117.04528 116.4
[M+HCOO]- 179.04622 150.1
[M+CH3COO]- 193.06187 176.0
[M+Na-2H]- 155.02269 132.5
[M]+ 134.04747 124.1
[M]- 134.04857 124.1
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.