CID 3080365

2-methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid

Structural Information

Molecular Formula
C13H17N3O6
SMILES
CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18)
InChIKey
OYOCXOGNLMMZMC-UHFFFAOYSA-N
Compound name
2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

2
Patents

311.11172 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11900 168.1
[M+Na]+ 334.10094 172.5
[M-H]- 310.10444 170.4
[M+NH4]+ 329.14554 196.0
[M+K]+ 350.07488 162.8
[M+H-H2O]+ 294.10898 170.2
[M+HCOO]- 356.10992 205.1
[M+CH3COO]- 370.12557 197.8
[M+Na-2H]- 332.08639 171.8
[M]+ 311.11117 166.1
[M]- 311.11227 166.1
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

No patent data available for this compound.