CID 9118391

(4-chloro-2-methyl-3,5-dinitrophenyl)methanol

Structural Information

Molecular Formula
C8H7ClN2O5
SMILES
CC1=C(C(=C(C=C1CO)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H7ClN2O5/c1-4-5(3-12)2-6(10(13)14)7(9)8(4)11(15)16/h2,12H,3H2,1H3
InChIKey
SJNNZMBYMXBMSS-UHFFFAOYSA-N
Compound name
(4-chloro-2-methyl-3,5-dinitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

246.00435 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.01163 149.6
[M+Na]+ 268.99357 157.6
[M-H]- 244.99707 152.3
[M+NH4]+ 264.03817 165.3
[M+K]+ 284.96751 146.7
[M+H-H2O]+ 229.00161 154.3
[M+HCOO]- 291.00255 170.0
[M+CH3COO]- 305.01820 179.8
[M+Na-2H]- 266.97902 156.3
[M]+ 246.00380 149.5
[M]- 246.00490 149.5
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

patents stripe