CID 3080366

127971-56-6

Structural Information

Molecular Formula
C13H17N3O7
SMILES
CCC(CCO)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O7/c1-3-8(4-5-17)14-11-10(15(20)21)6-9(13(18)19)7(2)12(11)16(22)23/h6,8,14,17H,3-5H2,1-2H3,(H,18,19)
InChIKey
MNGRYYVAHATKGZ-UHFFFAOYSA-N
Compound name
4-(1-hydroxypentan-3-ylamino)-2-methyl-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.10666 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11394 169.9
[M+Na]+ 350.09588 200.9
[M-H]- 326.09938 196.4
[M+NH4]+ 345.14048 196.5
[M+K]+ 366.06982 163.6
[M+H-H2O]+ 310.10392 171.9
[M+HCOO]- 372.10486 205.2
[M+CH3COO]- 386.12051 197.3
[M+Na-2H]- 348.08133 173.6
[M]+ 327.10611 182.9
[M]- 327.10721 182.9
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.