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]+ 323.182596 176.9
[M+Na]+ 345.164538 179.8
[M-H]- 321.168044 180.0
[M+NH4]+ 340.209143 188.7
[M+K]+ 361.138478 179.5
[M+H-H2O]+ 305.172580 167.8
[M+HCOO]- 367.173521 201.7
[M+CH3COO]- 381.189171 228.4
[M+Na-2H]- 343.149986 173.6
[M]+ 322.17477142 172.4
[M]- 322.17586858 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.