CID 8415

Thiocarbarsone

Structural Information

Molecular Formula
C11H13AsN2O5S2
SMILES
C1=CC(=CC=C1NC(=O)N)[As](SCC(=O)O)SCC(=O)O
InChI
InChI=1S/C11H13AsN2O5S2/c13-11(19)14-8-3-1-7(2-4-8)12(20-5-9(15)16)21-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)(H3,13,14,19)
InChIKey
VULRLPILKVVAQO-UHFFFAOYSA-N
Compound name
2-[[4-(carbamoylamino)phenyl]-(carboxymethylsulfanyl)arsanyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

314
Patents

391.94818 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.95546 181.0
[M+Na]+ 414.93740 182.8
[M-H]- 390.94090 179.1
[M+NH4]+ 409.98200 191.3
[M+K]+ 430.91134 177.8
[M+H-H2O]+ 374.94544 172.9
[M+HCOO]- 436.94638 188.0
[M+CH3COO]- 450.96203 207.4
[M+Na-2H]- 412.92285 177.1
[M]+ 391.94763 181.0
[M]- 391.94873 181.0
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