CID 376853

Nsc657972

Structural Information

Molecular Formula
C19H14ClN5O3S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H14ClN5O3S/c1-10-15-16(12-3-2-4-14(9-12)25(27)28)29-19(21)22-17(15)24(23-10)18(26)11-5-7-13(20)8-6-11/h2-9,16H,1H3,(H2,21,22)
InChIKey
OLAJRZGJYUWZEJ-UHFFFAOYSA-N
Compound name
[6-amino-3-methyl-4-(3-nitrophenyl)-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.0506 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.05788 196.0
[M+Na]+ 450.03982 203.9
[M-H]- 426.04332 203.1
[M+NH4]+ 445.08442 204.3
[M+K]+ 466.01376 192.7
[M+H-H2O]+ 410.04786 191.2
[M+HCOO]- 472.04880 206.0
[M+CH3COO]- 486.06445 220.2
[M+Na-2H]- 448.02527 197.6
[M]+ 427.05005 197.1
[M]- 427.05115 197.1
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

No patent data available for this compound.