CID 65921

4-(2-succinimidoethylthio)phenyl 4-guanidinobenzoate

Structural Information

Molecular Formula
C20H20N4O4S
SMILES
C1CC(=O)N(C1=O)CCSC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N
InChI
InChI=1S/C20H20N4O4S/c21-20(22)23-14-3-1-13(2-4-14)19(27)28-15-5-7-16(8-6-15)29-12-11-24-17(25)9-10-18(24)26/h1-8H,9-12H2,(H4,21,22,23)
InChIKey
ILRQPCQIFIURTG-UHFFFAOYSA-N
Compound name
[4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

113
Patents

412.1205 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12778 196.4
[M+Na]+ 435.10972 201.0
[M-H]- 411.11322 205.0
[M+NH4]+ 430.15432 206.4
[M+K]+ 451.08366 196.2
[M+H-H2O]+ 395.11776 186.8
[M+HCOO]- 457.11870 214.4
[M+CH3COO]- 471.13435 229.9
[M+Na-2H]- 433.09517 193.1
[M]+ 412.11995 196.7
[M]- 412.12105 196.7
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