CID 21008

2,4-tolylene diisothiocyanate

Structural Information

Molecular Formula
C9H6N2S2
SMILES
CC1=C(C=C(C=C1)N=C=S)N=C=S
InChI
InChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
InChIKey
NNMVCFPMIBOZCL-UHFFFAOYSA-N
Compound name
2,4-diisothiocyanato-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

896
Patents

205.99724 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.00452 139.6
[M+Na]+ 228.98646 149.4
[M-H]- 204.98996 146.3
[M+NH4]+ 224.03106 160.3
[M+K]+ 244.96040 143.8
[M+H-H2O]+ 188.99450 132.9
[M+HCOO]- 250.99544 158.2
[M+CH3COO]- 265.01109 192.2
[M+Na-2H]- 226.97191 142.3
[M]+ 205.99669 142.2
[M]- 205.99779 142.2
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