CID 4049415

149082-03-1

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CC1=CN=C(C(=C1[N+](=O)[O-])C)CO
InChI
InChI=1S/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3
InChIKey
KBCDOXSSYLFMHH-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-4-nitro-2-pyridinyl)methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

45
Patents

182.06914 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.076416 135.2
[M+Na]+ 205.058358 144.2
[M-H]- 181.061864 137.2
[M+NH4]+ 200.102963 153.1
[M+K]+ 221.032298 138.3
[M+H-H2O]+ 165.066400 133.9
[M+HCOO]- 227.067341 158.8
[M+CH3COO]- 241.082991 174.9
[M+Na-2H]- 203.043806 142.6
[M]+ 182.06859142 134.8
[M]- 182.06968858 134.8
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