CID 461490

2-cyclopropylbenzo[d]1,3,2-dithiazoline, 1-oxide

Structural Information

Molecular Formula
C9H9NOS2
SMILES
C1CC1N2SC3=CC=CC=C3S2=O
InChI
InChI=1S/C9H9NOS2/c11-13-9-4-2-1-3-8(9)12-10(13)7-5-6-7/h1-4,7H,5-6H2
InChIKey
PAGJYUKMTFEAPK-UHFFFAOYSA-N
Compound name
2-cyclopropyl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

211.01256 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01984 136.5
[M+Na]+ 234.00178 148.6
[M-H]- 210.00528 143.6
[M+NH4]+ 229.04638 153.2
[M+K]+ 249.97572 143.8
[M+H-H2O]+ 194.00982 131.1
[M+HCOO]- 256.01076 149.5
[M+CH3COO]- 270.02641 149.8
[M+Na-2H]- 231.98723 138.4
[M]+ 211.01201 141.1
[M]- 211.01311 141.1
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