CID 1555828

N-cycloheptyl-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C14H17N3O5
SMILES
C1CCCC(CC1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H17N3O5/c18-14(15-11-5-3-1-2-4-6-11)10-7-12(16(19)20)9-13(8-10)17(21)22/h7-9,11H,1-6H2,(H,15,18)
InChIKey
JOYLSSQWYVHPNI-UHFFFAOYSA-N
Compound name
N-cycloheptyl-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

307.11682 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.124096 172.4
[M+Na]+ 330.106038 172.1
[M-H]- 306.109544 178.7
[M+NH4]+ 325.150643 183.1
[M+K]+ 346.079978 168.2
[M+H-H2O]+ 290.114080 173.1
[M+HCOO]- 352.115021 193.1
[M+CH3COO]- 366.130671 195.8
[M+Na-2H]- 328.091486 176.7
[M]+ 307.11627142 162.1
[M]- 307.11736858 162.1
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