CID 202662

13074-13-0

Structural Information

Molecular Formula
C9H12NO4PS
SMILES
CC1=C(C=CC(=C1)OP(=S)(C)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H12NO4PS/c1-7-6-8(14-15(3,16)13-2)4-5-9(7)10(11)12/h4-6H,1-3H3
InChIKey
LOYDDXDWSJBJDN-UHFFFAOYSA-N
Compound name
methoxy-methyl-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

261.02246 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02974 150.9
[M+Na]+ 284.01168 158.3
[M-H]- 260.01518 154.3
[M+NH4]+ 279.05628 168.2
[M+K]+ 299.98562 152.4
[M+H-H2O]+ 244.01972 147.2
[M+HCOO]- 306.02066 175.8
[M+CH3COO]- 320.03631 188.9
[M+Na-2H]- 281.99713 154.6
[M]+ 261.02191 154.6
[M]- 261.02301 154.6
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