CID 71449

Netobimin

Structural Information

Molecular Formula
C14H20N4O7S2
SMILES
CCCSC1=CC(=C(C=C1)[N+](=O)[O-])NC(=NCCS(=O)(=O)O)NC(=O)OC
InChI
InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)
InChIKey
WCBVUETZRWGIJQ-UHFFFAOYSA-N
Compound name
2-[[(methoxycarbonylamino)-(2-nitro-5-propylsulfanylanilino)methylidene]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

2211
Patents

420.07733 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.08461 187.8
[M+Na]+ 443.06655 188.5
[M-H]- 419.07005 189.2
[M+NH4]+ 438.11115 195.5
[M+K]+ 459.04049 180.2
[M+H-H2O]+ 403.07459 183.0
[M+HCOO]- 465.07553 200.7
[M+CH3COO]- 479.09118 217.9
[M+Na-2H]- 441.05200 192.5
[M]+ 420.07678 189.2
[M]- 420.07788 189.2
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

patents stripe