CID 5278286

Benzoic acid deriv. 6c

Structural Information

Molecular Formula
C14H22N6O3
SMILES
CCC(CC)OC1=C(C=C(C=C1N=C(N)N)C(=O)O)N=C(N)N
InChI
InChI=1S/C14H22N6O3/c1-3-8(4-2)23-11-9(19-13(15)16)5-7(12(21)22)6-10(11)20-14(17)18/h5-6,8H,3-4H2,1-2H3,(H,21,22)(H4,15,16,19)(H4,17,18,20)
InChIKey
WSKHOMWGSKISFR-UHFFFAOYSA-N
Compound name
3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.17532 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18260 176.9
[M+Na]+ 345.16454 179.8
[M-H]- 321.16804 180.0
[M+NH4]+ 340.20914 188.7
[M+K]+ 361.13848 179.5
[M+H-H2O]+ 305.17258 167.8
[M+HCOO]- 367.17352 201.7
[M+CH3COO]- 381.18917 228.4
[M+Na-2H]- 343.14999 173.6
[M]+ 322.17477 172.4
[M]- 322.17587 172.4
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

No patent data available for this compound.