CID 2735540

N-(4-bromobut-1-yl)-4-nitrophthalimide

Structural Information

Molecular Formula
C12H11BrN2O4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C2=O)CCCCBr
InChI
InChI=1S/C12H11BrN2O4/c13-5-1-2-6-14-11(16)9-4-3-8(15(18)19)7-10(9)12(14)17/h3-4,7H,1-2,5-6H2
InChIKey
MQBKILMXULFSRI-UHFFFAOYSA-N
Compound name
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

325.99023 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.99751 166.7
[M+Na]+ 348.97945 178.2
[M-H]- 324.98295 172.8
[M+NH4]+ 344.02405 185.5
[M+K]+ 364.95339 162.8
[M+H-H2O]+ 308.98749 170.0
[M+HCOO]- 370.98843 187.3
[M+CH3COO]- 385.00408 198.4
[M+Na-2H]- 346.96490 172.6
[M]+ 325.98968 186.7
[M]- 325.99078 186.7
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