CID 81621

7205-63-2

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CC(C)SC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3
InChIKey
AZXGKMBWQRKTQP-UHFFFAOYSA-N
Compound name
1-nitro-4-propan-2-ylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

197.05106 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 139.5
[M+Na]+ 220.040278 146.3
[M-H]- 196.043784 143.5
[M+NH4]+ 215.084883 158.6
[M+K]+ 236.014218 140.0
[M+H-H2O]+ 180.048320 138.2
[M+HCOO]- 242.049261 158.8
[M+CH3COO]- 256.064911 178.5
[M+Na-2H]- 218.025726 143.4
[M]+ 197.05051142 139.7
[M]- 197.05160858 139.7
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