CID 10321360

147492-84-0

Structural Information

Molecular Formula
C19H22N6O3S2
SMILES
C1=CC=NC(=C1)SSCCC(=O)NCCCCNC(=O)C2=C(C=C(C=C2)N=[N+]=[N-])O
InChI
InChI=1S/C19H22N6O3S2/c20-25-24-14-6-7-15(16(26)13-14)19(28)23-11-4-3-9-21-17(27)8-12-29-30-18-5-1-2-10-22-18/h1-2,5-7,10,13,26H,3-4,8-9,11-12H2,(H,21,27)(H,23,28)
InChIKey
XMOYYGHMZITBGP-UHFFFAOYSA-N
Compound name
4-azido-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

446.11948 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12676 194.0
[M+Na]+ 469.10870 194.9
[M-H]- 445.11220 198.2
[M+NH4]+ 464.15330 200.1
[M+K]+ 485.08264 182.7
[M+H-H2O]+ 429.11674 187.1
[M+HCOO]- 491.11768 209.8
[M+CH3COO]- 505.13333 231.1
[M+Na-2H]- 467.09415 199.2
[M]+ 446.11893 193.0
[M]- 446.12003 193.0
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

patents stripe