CID 52987794

(3-chloro-5-nitrophenyl)methanol

Structural Information

Molecular Formula
C7H6ClNO3
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])Cl)CO
InChI
InChI=1S/C7H6ClNO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-3,10H,4H2
InChIKey
LKBQUSJJIYIBDP-UHFFFAOYSA-N
Compound name
(3-chloro-5-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

187.00362 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.01090 133.5
[M+Na]+ 209.99284 142.4
[M-H]- 185.99634 136.2
[M+NH4]+ 205.03744 152.9
[M+K]+ 225.96678 135.2
[M+H-H2O]+ 170.00088 134.1
[M+HCOO]- 232.00182 154.1
[M+CH3COO]- 246.01747 171.9
[M+Na-2H]- 207.97829 141.1
[M]+ 187.00307 134.0
[M]- 187.00417 134.0
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