CID 3034341

Einecs 245-671-2

Structural Information

Molecular Formula
C26H43N5O4S2
SMILES
CCCCCCCCCCCCCCCCCC1=NNC(=S)N1NC(=O)NC2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C26H43N5O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-28-29-26(36)31(24)30-25(32)27-22-18-17-19-23(21-22)37(33,34)35/h17-19,21H,2-16,20H2,1H3,(H,29,36)(H2,27,30,32)(H,33,34,35)
InChIKey
OREYIPDAVOBSOX-UHFFFAOYSA-N
Compound name
3-[(3-heptadecyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)carbamoylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

553.27563 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.28291 229.8
[M+Na]+ 576.26485 231.2
[M-H]- 552.26835 227.9
[M+NH4]+ 571.30945 231.2
[M+K]+ 592.23879 221.7
[M+H-H2O]+ 536.27289 220.3
[M+HCOO]- 598.27383 234.7
[M+CH3COO]- 612.28948 246.5
[M+Na-2H]- 574.25030 226.0
[M]+ 553.27508 235.4
[M]- 553.27618 235.4
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

No patent data available for this compound.