CID 3004546

Nsc658321

Structural Information

Molecular Formula
C16H21N2O5PS
SMILES
CCOP(=O)(/C(=C/N1C2=C(C=C(C=C2)C)NC1=S)/C(=O)OC)OCC
InChI
InChI=1S/C16H21N2O5PS/c1-5-22-24(20,23-6-2)14(15(19)21-4)10-18-13-8-7-11(3)9-12(13)17-16(18)25/h7-10H,5-6H2,1-4H3,(H,17,25)/b14-10+
InChIKey
OGHXQXOXSWUVDD-GXDHUFHOSA-N
Compound name
methyl (E)-2-diethoxyphosphoryl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.09088 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09816 186.8
[M+Na]+ 407.08010 194.7
[M-H]- 383.08360 186.9
[M+NH4]+ 402.12470 199.3
[M+K]+ 423.05404 191.2
[M+H-H2O]+ 367.08814 177.7
[M+HCOO]- 429.08908 205.3
[M+CH3COO]- 443.10473 214.0
[M+Na-2H]- 405.06555 183.8
[M]+ 384.09033 195.7
[M]- 384.09143 195.7
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.