CID 116547

2-isopropyl-5-nitrobenzyl chloride

Structural Information

Molecular Formula
C10H12ClNO2
SMILES
CC(C)C1=C(C=C(C=C1)[N+](=O)[O-])CCl
InChI
InChI=1S/C10H12ClNO2/c1-7(2)10-4-3-9(12(13)14)5-8(10)6-11/h3-5,7H,6H2,1-2H3
InChIKey
BCSRQPDGMAVORY-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-nitro-1-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

213.05565 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.06293 144.6
[M+Na]+ 236.04487 152.5
[M-H]- 212.04837 148.2
[M+NH4]+ 231.08947 163.7
[M+K]+ 252.01881 145.4
[M+H-H2O]+ 196.05291 144.7
[M+HCOO]- 258.05385 164.4
[M+CH3COO]- 272.06950 182.6
[M+Na-2H]- 234.03032 149.7
[M]+ 213.05510 146.0
[M]- 213.05620 146.0
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