CID 3016883

N-chloromethyl-4-nitrophthalimide [for hplc labeling]

Structural Information

Molecular Formula
C9H5ClN2O4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C2=O)CCl
InChI
InChI=1S/C9H5ClN2O4/c10-4-11-8(13)6-2-1-5(12(15)16)3-7(6)9(11)14/h1-3H,4H2
InChIKey
YXMUGXUCSVUONH-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

239.99379 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.00107 146.8
[M+Na]+ 262.98301 157.3
[M-H]- 238.98651 150.7
[M+NH4]+ 258.02761 166.2
[M+K]+ 278.95695 149.5
[M+H-H2O]+ 222.99105 146.5
[M+HCOO]- 284.99199 166.3
[M+CH3COO]- 299.00764 183.6
[M+Na-2H]- 260.96846 153.0
[M]+ 239.99324 148.9
[M]- 239.99434 148.9
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